3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane

C120H135Cl4F5N30O9 — CID 165100645

About 3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane

3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane (PubChem CID 165100645) has the molecular formula C120H135Cl4F5N30O9 and a molecular weight of 2378.40 g/mol. Its IUPAC name is 3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane.

Molecular Properties

• Compound Name: 3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane
• PubChem CID: 165100645
• Molecular Formula: C120H135Cl4F5N30O9
• Molecular Weight: 2378.40 g/mol
• Exact Mass: 2374.97
• IUPAC Name: 3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane
• SMILES: C.CC(C)(C)OC(=O)N(c1cc(F)cc(C#N)c1)c1cc(Cl)nc2c(C3CCC3)cnn12.CC(C)(C)OC(=O)N(c1cc(F)cc(C#N)c1)c1cc(NC[C@H]2CCCC[C@@H]2O)nc2c(C3CCC3)cnn12.CC(C)(C)OC(=O)N1CC[C@H](CN)[C@@H](O)C1.Clc1cc(Cl)n2ncc(C3CCC3)c2n1.N#Cc1cc(F)cc(Nc2cc(Cl)nc3c(C4CCC4)cnn23)c1.N#Cc1cc(F)cc(Nc2cc(NC[C@H]3CCNC[C@@H]3O)nc3c(C4CCC4)cnn23)c1.N#Cc1cc(N)cc(F)c1
• InChI: InChI=1S/C29H35FN6O3.C23H26FN7O.C22H21ClFN5O2.C17H13ClFN5.C11H22N2O3.C10H9Cl2N3.C7H5FN2.CH4/c1-29(2,3)39-28(38)35(22-12-18(15-31)11-21(30)13-22)26-14-25(32-16-20-7-4-5-10-24(20)37)34-27-23(17-33-36(26)27)19-8-6-9-19;24-17-6-14(10-25)7-18(8-17)29-22-9-21(27-11-16-4-5-26-13-20(16)32)30-23-19(12-28-31(22)23)15-2-1-3-15;1-22(2,3)31-21(30)28(16-8-13(11-25)7-15(24)9-16)19-10-18(23)27-20-17(12-26-29(19)20)14-5-4-6-14;18-15-7-16(22-13-5-10(8-20)4-12(19)6-13)24-17(23-15)14(9-21-24)11-2-1-3-11;1-11(2,3)16-10(15)13-5-4-8(6-12)9(14)7-13;11-8-4-9(12)15-10(14-8)7(5-13-15)6-2-1-3-6;8-6-1-5(4-9)2-7(10)3-6;/h11-14,17,19-20,24,37H,4-10,16H2,1-3H3,(H,32,34);6-9,12,15-16,20,26,29,32H,1-5,11,13H2,(H,27,30);7-10,12,14H,4-6H2,1-3H3;4-7,9,11,22H,1-3H2;8-9,14H,4-7,12H2,1-3H3;4-6H,1-3H2;1-3H,10H2;1H4/t20-,24+;16-,20+;;;8-,9+;;;/m11..1.../s1
• InChIKey: YGLCRVXCFSEBGP-SGLJGKCESA-N
• XLogP: 25.10
• TPSA: 531.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2378.40
LogP ≤ 5	25.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane?

The IUPAC name of 3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane (CID 165100645) is 3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane.

What is the SMILES notation for 3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane?

The canonical SMILES for 3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane is C.CC(C)(C)OC(=O)N(c1cc(F)cc(C#N)c1)c1cc(Cl)nc2c(C3CCC3)cnn12.CC(C)(C)OC(=O)N(c1cc(F)cc(C#N)c1)c1cc(NC[C@H]2CCCC[C@@H]2O)nc2c(C3CCC3)cnn12.CC(C)(C)OC(=O)N1CC[C@H](CN)[C@@H](O)C1.Clc1cc(Cl)n2ncc(C3CCC3)c2n1.N#Cc1cc(F)cc(Nc2cc(Cl)nc3c(C4CCC4)cnn23)c1.N#Cc1cc(F)cc(Nc2cc(NC[C@H]3CCNC[C@@H]3O)nc3c(C4CCC4)cnn23)c1.N#Cc1cc(N)cc(F)c1.

What is the InChIKey of 3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane?

The InChIKey is YGLCRVXCFSEBGP-SGLJGKCESA-N. The full InChI is InChI=1S/C29H35FN6O3.C23H26FN7O.C22H21ClFN5O2.C17H13ClFN5.C11H22N2O3.C10H9Cl2N3.C7H5FN2.CH4/c1-29(2,3)39-28(38)35(22-12-18(15-31)11-21(30)13-22)26-14-25(32-16-20-7-4-5-10-24(20)37)34-27-23(17-33-36(26)27)19-8-6-9-19;24-17-6-14(10-25)7-18(8-17)29-22-9-21(27-11-16-4-5-26-13-20(16)32)30-23-19(12-28-31(22)23)15-2-1-3-15;1-22(2,3)31-21(30)28(16-8-13(11-25)7-15(24)9-16)19-10-18(23)27-20-17(12-26-29(19)20)14-5-4-6-14;18-15-7-16(22-13-5-10(8-20)4-12(19)6-13)24-17(23-15)14(9-21-24)11-2-1-3-11;1-11(2,3)16-10(15)13-5-4-8(6-12)9(14)7-13;11-8-4-9(12)15-10(14-8)7(5-13-15)6-2-1-3-6;8-6-1-5(4-9)2-7(10)3-6;/h11-14,17,19-20,24,37H,4-10,16H2,1-3H3,(H,32,34);6-9,12,15-16,20,26,29,32H,1-5,11,13H2,(H,27,30);7-10,12,14H,4-6H2,1-3H3;4-7,9,11,22H,1-3H2;8-9,14H,4-7,12H2,1-3H3;4-6H,1-3H2;1-3H,10H2;1H4/t20-,24+;16-,20+;;;8-,9+;;;/m11..1.../s1.

What are the key properties of 3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane?

3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane has a molecular weight of 2378.40 g/mol, XLogP of 25.10, 20 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-fluorobenzonitrile;tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-cyano-5-fluorophenyl)carbamate;tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile;3-[[3-cyclobutyl-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile;5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine;methane is sourced from PubChem (CID 165100645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).