[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate

C83H94Cl3F8N23O9 — CID 158760794

About [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate

[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate (PubChem CID 158760794) has the molecular formula C83H94Cl3F8N23O9 and a molecular weight of 1816.16 g/mol. Its IUPAC name is [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate
• PubChem CID: 158760794
• Molecular Formula: C83H94Cl3F8N23O9
• Molecular Weight: 1816.16 g/mol
• Exact Mass: 1813.65
• IUPAC Name: [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate
• SMILES: CC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)c1.CCOC(=O)c1ccn(-c2cc(C#N)cc(Cl)n2)n1.CCOC(=O)c1ccn(-c2cc(C#N)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn[nH]1.N#Cc1cc(Cl)nc(Cl)c1.NC1CCC(F)(F)CC1.NCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)c1
• InChI: InChI=1S/C19H24F2N4O2.C18H19F2N5O2.C16H21F2N5O.C12H9ClN4O2.C6H2Cl2N2.C6H11F2N.C6H8N2O2/c1-13(27)2-3-14-10-17(22-15-4-7-19(20,21)8-5-15)23-18(11-14)25-9-6-16(12-26)24-25;1-2-27-17(26)14-5-8-25(24-14)16-10-12(11-21)9-15(23-16)22-13-3-6-18(19,20)7-4-13;17-16(18)4-1-12(2-5-16)20-14-7-11(9-19)8-15(21-14)23-6-3-13(10-24)22-23;1-2-19-12(18)9-3-4-17(16-9)11-6-8(7-14)5-10(13)15-11;7-5-1-4(3-9)2-6(8)10-5;7-6(8)3-1-5(9)2-4-6;1-2-10-6(9)5-3-4-7-8-5/h6,9-11,15,26H,2-5,7-8,12H2,1H3,(H,22,23);5,8-10,13H,2-4,6-7H2,1H3,(H,22,23);3,6-8,12,24H,1-2,4-5,9-10,19H2,(H,20,21);3-6H,2H2,1H3;1-2H;5H,1-4,9H2;3-4H,2H2,1H3,(H,7,8)
• InChIKey: IOQHMSURWRIJMN-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 460.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1816.16
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?

The IUPAC name of [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate (CID 158760794) is [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate.

What is the SMILES notation for [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?

The canonical SMILES for [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate is CC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)c1.CCOC(=O)c1ccn(-c2cc(C#N)cc(Cl)n2)n1.CCOC(=O)c1ccn(-c2cc(C#N)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn[nH]1.N#Cc1cc(Cl)nc(Cl)c1.NC1CCC(F)(F)CC1.NCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)c1.

What is the InChIKey of [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?

The InChIKey is IOQHMSURWRIJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O2.C18H19F2N5O2.C16H21F2N5O.C12H9ClN4O2.C6H2Cl2N2.C6H11F2N.C6H8N2O2/c1-13(27)2-3-14-10-17(22-15-4-7-19(20,21)8-5-15)23-18(11-14)25-9-6-16(12-26)24-25;1-2-27-17(26)14-5-8-25(24-14)16-10-12(11-21)9-15(23-16)22-13-3-6-18(19,20)7-4-13;17-16(18)4-1-12(2-5-16)20-14-7-11(9-19)8-15(21-14)23-6-3-13(10-24)22-23;1-2-19-12(18)9-3-4-17(16-9)11-6-8(7-14)5-10(13)15-11;7-5-1-4(3-9)2-6(8)10-5;7-6(8)3-1-5(9)2-4-6;1-2-10-6(9)5-3-4-7-8-5/h6,9-11,15,26H,2-5,7-8,12H2,1H3,(H,22,23);5,8-10,13H,2-4,6-7H2,1H3,(H,22,23);3,6-8,12,24H,1-2,4-5,9-10,19H2,(H,20,21);3-6H,2H2,1H3;1-2H;5H,1-4,9H2;3-4H,2H2,1H3,(H,7,8).

What are the key properties of [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?

[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate has a molecular weight of 1816.16 g/mol, XLogP of 15.12, 22 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol;2,6-dichloropyridine-4-carbonitrile;4,4-difluorocyclohexan-1-amine;4-[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]butan-2-one;ethyl 1-(6-chloro-4-cyano-2-pyridinyl)pyrazole-3-carboxylate;ethyl 1-[4-cyano-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 158760794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).