2-[1-[1-[6-(methylaminomethyl)-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

C27H28F3N11O — CID 53380648

IUPAC2-[1-[1-[6-(methylaminomethyl)-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
SMILESCNCc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C27H28F3N11O/c1-32-12-18-10-21(38-25(37-18)27(28,29)30)24(42)39-8-3-19(4-9-39)40-14-26(15-40,5-6-31)41-13-17(11-36-41)22-20-2-7-33-23(20)35-16-34-22/h2,7,10-11,13,16,19,32H,3-5,8-9,12,14-15H2,1H3,(H,33,34,35)
InChIKeyYCUPPQQDENEPDE-UHFFFAOYSA-N
MW579.59 g/mol
LogP2.58
Rot. Bonds7

About 2-[1-[1-[6-(methylaminomethyl)-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-(methylaminomethyl)-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 53380648) has the molecular formula C27H28F3N11O and a molecular weight of 579.59 g/mol. Its IUPAC name is 2-[1-[1-[6-(methylaminomethyl)-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 Name2-[1-[1-[6-(methylaminomethyl)-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 CID53380648
Molecular FormulaC27H28F3N11O
Molecular Weight579.59 g/mol
Exact Mass579.24
IUPAC Name2-[1-[1-[6-(methylaminomethyl)-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
SMILESCNCc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C27H28F3N11O/c1-32-12-18-10-21(38-25(37-18)27(28,29)30)24(42)39-8-3-19(4-9-39)40-14-26(15-40,5-6-31)41-13-17(11-36-41)22-20-2-7-33-23(20)35-16-34-22/h2,7,10-11,13,16,19,32H,3-5,8-9,12,14-15H2,1H3,(H,33,34,35)
InChIKeyYCUPPQQDENEPDE-UHFFFAOYSA-N
XLogP2.58
TPSA144.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.59
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[1-[6-(methylaminomethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[6-(methylaminomethyl)-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-(methylaminomethyl)-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 53380648) is 2-[1-[1-[6-(methylaminomethyl)-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-(methylaminomethyl)-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-(methylaminomethyl)-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 CNCc1cc(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-(methylaminomethyl)-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 YCUPPQQDENEPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N11O/c1-32-12-18-10-21(38-25(37-18)27(28,29)30)24(42)39-8-3-19(4-9-39)40-14-26(15-40,5-6-31)41-13-17(11-36-41)22-20-2-7-33-23(20)35-16-34-22/h2,7,10-11,13,16,19,32H,3-5,8-9,12,14-15H2,1H3,(H,33,34,35).
What are the key properties of 2-[1-[1-[6-(methylaminomethyl)-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-(methylaminomethyl)-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 579.59 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[6-(methylaminomethyl)-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 53380648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).