4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate

C57H73ClF6N14O4 — CID 158462729

About 4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate

4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate (PubChem CID 158462729) has the molecular formula C57H73ClF6N14O4 and a molecular weight of 1167.75 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate.

Molecular Properties

• Compound Name: 4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate
• PubChem CID: 158462729
• Molecular Formula: C57H73ClF6N14O4
• Molecular Weight: 1167.75 g/mol
• Exact Mass: 1166.55
• IUPAC Name: 4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate
• SMILES: COC(=O)CC(C)(C)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)c1.COC(=O)Cl.Cc1ccn(-c2cc(C#N)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2cc(C(C)(C)N)cc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C21H28F2N4O2.C18H25F2N5.C16H17F2N5.C2H3ClO2/c1-14-7-10-27(26-14)18-12-15(20(2,3)13-19(28)29-4)11-17(25-18)24-16-5-8-21(22,23)9-6-16;1-12-6-9-25(24-12)16-11-13(17(2,3)21)10-15(23-16)22-14-4-7-18(19,20)8-5-14;1-11-4-7-23(22-11)15-9-12(10-19)8-14(21-15)20-13-2-5-16(17,18)6-3-13;1-5-2(3)4/h7,10-12,16H,5-6,8-9,13H2,1-4H3,(H,24,25);6,9-11,14H,4-5,7-8,21H2,1-3H3,(H,22,23);4,7-9,13H,2-3,5-6H2,1H3,(H,20,21);1H3
• InChIKey: HFJNDXGBOIXRJK-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 230.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.75
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate?

The IUPAC name of 4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate (CID 158462729) is 4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate.

What is the SMILES notation for 4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate?

The canonical SMILES for 4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate is COC(=O)CC(C)(C)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C)n2)c1.COC(=O)Cl.Cc1ccn(-c2cc(C#N)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2cc(C(C)(C)N)cc(NC3CCC(F)(F)CC3)n2)n1.

What is the InChIKey of 4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate?

The InChIKey is HFJNDXGBOIXRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2.C18H25F2N5.C16H17F2N5.C2H3ClO2/c1-14-7-10-27(26-14)18-12-15(20(2,3)13-19(28)29-4)11-17(25-18)24-16-5-8-21(22,23)9-6-16;1-12-6-9-25(24-12)16-11-13(17(2,3)21)10-15(23-16)22-14-4-7-18(19,20)8-5-14;1-11-4-7-23(22-11)15-9-12(10-19)8-14(21-15)20-13-2-5-16(17,18)6-3-13;1-5-2(3)4/h7,10-12,16H,5-6,8-9,13H2,1-4H3,(H,24,25);6,9-11,14H,4-5,7-8,21H2,1-3H3,(H,22,23);4,7-9,13H,2-3,5-6H2,1H3,(H,20,21);1H3.

What are the key properties of 4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate?

4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate has a molecular weight of 1167.75 g/mol, XLogP of 12.59, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopropan-2-yl)-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyridin-2-amine;2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile;methyl carbonochloridate;methyl 3-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]-3-methylbutanoate is sourced from PubChem (CID 158462729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).