2-[1-[1-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C29H30F3N11O — CID 53380649

About 2-[1-[1-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 53380649) has the molecular formula C29H30F3N11O and a molecular weight of 605.63 g/mol. Its IUPAC name is 2-[1-[1-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]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-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 53380649
• Molecular Formula: C29H30F3N11O
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.26
• IUPAC Name: 2-[1-[1-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]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)c3cc(CN4CCC4)nc(C(F)(F)F)n3)CC2)C1
• InChI: InChI=1S/C29H30F3N11O/c30-29(31,32)27-38-20(15-40-8-1-9-40)12-23(39-27)26(44)41-10-3-21(4-11-41)42-16-28(17-42,5-6-33)43-14-19(13-37-43)24-22-2-7-34-25(22)36-18-35-24/h2,7,12-14,18,21H,1,3-5,8-11,15-17H2,(H,34,35,36)
• InChIKey: MWGJEAKQQFZRHH-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 135.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]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-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 53380649) is 2-[1-[1-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]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-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]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-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]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)c3cc(CN4CCC4)nc(C(F)(F)F)n3)CC2)C1.

What is the InChIKey of 2-[1-[1-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is MWGJEAKQQFZRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N11O/c30-29(31,32)27-38-20(15-40-8-1-9-40)12-23(39-27)26(44)41-10-3-21(4-11-41)42-16-28(17-42,5-6-33)43-14-19(13-37-43)24-22-2-7-34-25(22)36-18-35-24/h2,7,12-14,18,21H,1,3-5,8-11,15-17H2,(H,34,35,36).

What are the key properties of 2-[1-[1-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[1-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]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 605.63 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]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 53380649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).