tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride

C141H152BCl4F8N19O20 — CID 157300057

About tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride

tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride (PubChem CID 157300057) has the molecular formula C141H152BCl4F8N19O20 and a molecular weight of 2737.49 g/mol. Its IUPAC name is tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride
• PubChem CID: 157300057
• Molecular Formula: C141H152BCl4F8N19O20
• Molecular Weight: 2737.49 g/mol
• Exact Mass: 2734.02
• IUPAC Name: tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride
• SMILES: C.CC1(C)OB(c2cc(F)c(NC3CCOCC3)c(C#N)c2)OC1(C)C.COc1cc(C(=O)NC2CCCCC2F)ccc1-c1cc2nccc(Cl)c2o1.COc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2F)ccc1-c1cc2nccc(-c3cc(F)c(NC4CCOCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N[C@@H]2CCNC[C@H]2F)ccc1-c1cc2nccc(-c3cc(F)c(NC4CCOCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N[C@H]2CCNC[C@H]2F)ccc1-c1cc2nccc(-c3cc(F)c(NC4CCOCC4)c(C#N)c3)c2o1.Cl.Cl.Cl
• InChI: InChI=1S/C37H39F2N5O6.2C32H31F2N5O4.C21H20ClFN2O3.C18H24BFN2O3.CH4.3ClH/c1-37(2,3)50-36(46)44-12-8-29(28(39)20-44)43-35(45)21-5-6-26(31(17-21)47-4)32-18-30-34(49-32)25(7-11-41-30)22-15-23(19-40)33(27(38)16-22)42-24-9-13-48-14-10-24;2*1-41-28-14-18(32(40)39-26-5-8-36-17-25(26)34)2-3-23(28)29-15-27-31(43-29)22(4-9-37-27)19-12-20(16-35)30(24(33)13-19)38-21-6-10-42-11-7-21;1-27-18-10-12(21(26)25-16-5-3-2-4-15(16)23)6-7-13(18)19-11-17-20(28-19)14(22)8-9-24-17;1-17(2)18(3,4)25-19(24-17)13-9-12(11-21)16(15(20)10-13)22-14-5-7-23-8-6-14;;;;/h5-7,11,15-18,24,28-29,42H,8-10,12-14,20H2,1-4H3,(H,43,45);2*2-4,9,12-15,21,25-26,36,38H,5-8,10-11,17H2,1H3,(H,39,40);6-11,15-16H,2-5H2,1H3,(H,25,26);9-10,14,22H,5-8H2,1-4H3;1H4;3*1H/t;25-,26+;25-,26-;;;;;;/m.11....../s1
• InChIKey: CCODBSLNGUDWNN-KTTLMNNGSA-N
• XLogP: 26.91
• TPSA: 509.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2737.49
LogP ≤ 5	26.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride?

The IUPAC name of tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride (CID 157300057) is tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride.

What is the SMILES notation for tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride?

The canonical SMILES for tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride is C.CC1(C)OB(c2cc(F)c(NC3CCOCC3)c(C#N)c2)OC1(C)C.COc1cc(C(=O)NC2CCCCC2F)ccc1-c1cc2nccc(Cl)c2o1.COc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2F)ccc1-c1cc2nccc(-c3cc(F)c(NC4CCOCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N[C@@H]2CCNC[C@H]2F)ccc1-c1cc2nccc(-c3cc(F)c(NC4CCOCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N[C@H]2CCNC[C@H]2F)ccc1-c1cc2nccc(-c3cc(F)c(NC4CCOCC4)c(C#N)c3)c2o1.Cl.Cl.Cl.

What is the InChIKey of tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride?

The InChIKey is CCODBSLNGUDWNN-KTTLMNNGSA-N. The full InChI is InChI=1S/C37H39F2N5O6.2C32H31F2N5O4.C21H20ClFN2O3.C18H24BFN2O3.CH4.3ClH/c1-37(2,3)50-36(46)44-12-8-29(28(39)20-44)43-35(45)21-5-6-26(31(17-21)47-4)32-18-30-34(49-32)25(7-11-41-30)22-15-23(19-40)33(27(38)16-22)42-24-9-13-48-14-10-24;2*1-41-28-14-18(32(40)39-26-5-8-36-17-25(26)34)2-3-23(28)29-15-27-31(43-29)22(4-9-37-27)19-12-20(16-35)30(24(33)13-19)38-21-6-10-42-11-7-21;1-27-18-10-12(21(26)25-16-5-3-2-4-15(16)23)6-7-13(18)19-11-17-20(28-19)14(22)8-9-24-17;1-17(2)18(3,4)25-19(24-17)13-9-12(11-21)16(15(20)10-13)22-14-5-7-23-8-6-14;;;;/h5-7,11,15-18,24,28-29,42H,8-10,12-14,20H2,1-4H3,(H,43,45);2*2-4,9,12-15,21,25-26,36,38H,5-8,10-11,17H2,1H3,(H,39,40);6-11,15-16H,2-5H2,1H3,(H,25,26);9-10,14,22H,5-8H2,1-4H3;1H4;3*1H/t;25-,26+;25-,26-;;;;;;/m.11....../s1.

What are the key properties of tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride?

tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride has a molecular weight of 2737.49 g/mol, XLogP of 26.91, 28 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzoyl]amino]-3-fluoropiperidine-1-carboxylate;4-(7-chlorofuro[3,2-b]pyridin-2-yl)-N-(2-fluorocyclohexyl)-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;4-[7-[3-cyano-5-fluoro-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-3-methoxybenzamide;3-fluoro-2-(oxan-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane;trihydrochloride is sourced from PubChem (CID 157300057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).