2-[1-[1-[4-fluoro-3-(1,3-thiazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C29H26FN9OS — CID 67391704

About 2-[1-[1-[4-fluoro-3-(1,3-thiazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[4-fluoro-3-(1,3-thiazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391704) has the molecular formula C29H26FN9OS and a molecular weight of 567.65 g/mol. Its IUPAC name is 2-[1-[1-[4-fluoro-3-(1,3-thiazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-[4-fluoro-3-(1,3-thiazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67391704
• Molecular Formula: C29H26FN9OS
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2-[1-[1-[4-fluoro-3-(1,3-thiazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(F)c(-c4nccs4)c3)CC2)C1
• InChI: InChI=1S/C29H26FN9OS/c30-24-2-1-19(13-23(24)27-33-9-12-41-27)28(40)37-10-4-21(5-11-37)38-16-29(17-38,6-7-31)39-15-20(14-36-39)25-22-3-8-32-26(22)35-18-34-25/h1-3,8-9,12-15,18,21H,4-6,10-11,16-17H2,(H,32,34,35)
• InChIKey: VVYVGDLVYMCRNH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 119.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[1-[1-[4-fluoro-3-(1,3-thiazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391704) is 2-[1-[1-[4-fluoro-3-(1,3-thiazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[1-[1-[4-fluoro-3-(1,3-thiazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(F)c(-c4nccs4)c3)CC2)C1.

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

The InChIKey is VVYVGDLVYMCRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN9OS/c30-24-2-1-19(13-23(24)27-33-9-12-41-27)28(40)37-10-4-21(5-11-37)38-16-29(17-38,6-7-31)39-15-20(14-36-39)25-22-3-8-32-26(22)35-18-34-25/h1-3,8-9,12-15,18,21H,4-6,10-11,16-17H2,(H,32,34,35).

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

2-[1-[1-[4-fluoro-3-(1,3-thiazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 567.65 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[4-fluoro-3-(1,3-thiazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).