2-[1-[1-[6-(ethylaminomethyl)-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

C28H30F3N11O — CID 53380871

About 2-[1-[1-[6-(ethylaminomethyl)-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-(ethylaminomethyl)-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 53380871) has the molecular formula C28H30F3N11O and a molecular weight of 593.62 g/mol. Its IUPAC name is 2-[1-[1-[6-(ethylaminomethyl)-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-(ethylaminomethyl)-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: 53380871
• Molecular Formula: C28H30F3N11O
• Molecular Weight: 593.62 g/mol
• Exact Mass: 593.26
• IUPAC Name: 2-[1-[1-[6-(ethylaminomethyl)-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: CCNCc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
• InChI: InChI=1S/C28H30F3N11O/c1-2-33-13-19-11-22(39-26(38-19)28(29,30)31)25(43)40-9-4-20(5-10-40)41-15-27(16-41,6-7-32)42-14-18(12-37-42)23-21-3-8-34-24(21)36-17-35-23/h3,8,11-12,14,17,20,33H,2,4-6,9-10,13,15-16H2,1H3,(H,34,35,36)
• InChIKey: LNADOZPWRKKIOA-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 144.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.62
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[6-(ethylaminomethyl)-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-(ethylaminomethyl)-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 53380871) is 2-[1-[1-[6-(ethylaminomethyl)-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-(ethylaminomethyl)-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-(ethylaminomethyl)-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 CCNCc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1.

What is the InChIKey of 2-[1-[1-[6-(ethylaminomethyl)-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 LNADOZPWRKKIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N11O/c1-2-33-13-19-11-22(39-26(38-19)28(29,30)31)25(43)40-9-4-20(5-10-40)41-15-27(16-41,6-7-32)42-14-18(12-37-42)23-21-3-8-34-24(21)36-17-35-23/h3,8,11-12,14,17,20,33H,2,4-6,9-10,13,15-16H2,1H3,(H,34,35,36).

What are the key properties of 2-[1-[1-[6-(ethylaminomethyl)-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-(ethylaminomethyl)-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 593.62 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[6-(ethylaminomethyl)-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 53380871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).