2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

C24H22F3N9OS — CID 58431379

About 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 58431379) has the molecular formula C24H22F3N9OS and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 58431379
• Molecular Formula: C24H22F3N9OS
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.16
• IUPAC Name: 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3nc(C(F)(F)F)cs3)CC2)C1
• InChI: InChI=1S/C24H22F3N9OS/c25-24(26,27)18-11-38-21(33-18)22(37)34-7-2-16(3-8-34)35-12-23(13-35,4-5-28)36-10-15(9-32-36)19-17-1-6-29-20(17)31-14-30-19/h1,6,9-11,14,16H,2-4,7-8,12-13H2,(H,29,30,31)
• InChIKey: CDCPCXIWQGNCNS-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 119.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (CID 58431379) is 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3nc(C(F)(F)F)cs3)CC2)C1.

What is the InChIKey of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is CDCPCXIWQGNCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N9OS/c25-24(26,27)18-11-38-21(33-18)22(37)34-7-2-16(3-8-34)35-12-23(13-35,4-5-28)36-10-15(9-32-36)19-17-1-6-29-20(17)31-14-30-19/h1,6,9-11,14,16H,2-4,7-8,12-13H2,(H,29,30,31).

What are the key properties of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 541.56 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).