N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide

C28H31FN8OS — CID 171847958

About N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide

N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide (PubChem CID 171847958) has the molecular formula C28H31FN8OS and a molecular weight of 546.68 g/mol. Its IUPAC name is N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
• PubChem CID: 171847958
• Molecular Formula: C28H31FN8OS
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
• SMILES: Cc1c(-c2cc(Sc3ncccc3F)c3c(C#N)cnn3c2)cnn1C1CCC(N(C)C(=O)CN(C)C)CC1
• InChI: InChI=1S/C28H31FN8OS/c1-18-23(15-33-37(18)22-9-7-21(8-10-22)35(4)26(38)17-34(2)3)19-12-25(39-28-24(29)6-5-11-31-28)27-20(13-30)14-32-36(27)16-19/h5-6,11-12,14-16,21-22H,7-10,17H2,1-4H3
• InChIKey: MBIPUJNPZSDDBD-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 95.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide?

The IUPAC name of N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide (CID 171847958) is N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide.

What is the SMILES notation for N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide?

The canonical SMILES for N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide is Cc1c(-c2cc(Sc3ncccc3F)c3c(C#N)cnn3c2)cnn1C1CCC(N(C)C(=O)CN(C)C)CC1.

What is the InChIKey of N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide?

The InChIKey is MBIPUJNPZSDDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8OS/c1-18-23(15-33-37(18)22-9-7-21(8-10-22)35(4)26(38)17-34(2)3)19-12-25(39-28-24(29)6-5-11-31-28)27-20(13-30)14-32-36(27)16-19/h5-6,11-12,14-16,21-22H,7-10,17H2,1-4H3.

What are the key properties of N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide?

N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide has a molecular weight of 546.68 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide is sourced from PubChem (CID 171847958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).