2-[1-[1-[6-[[ethyl(methyl)amino]methyl]-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

C29H32F3N11O — CID 53380651

IUPAC2-[1-[1-[6-[[ethyl(methyl)amino]methyl]-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
SMILESCCN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C29H32F3N11O/c1-3-40(2)15-20-12-23(39-27(38-20)29(30,31)32)26(44)41-10-5-21(6-11-41)42-16-28(17-42,7-8-33)43-14-19(13-37-43)24-22-4-9-34-25(22)36-18-35-24/h4,9,12-14,18,21H,3,5-7,10-11,15-17H2,1-2H3,(H,34,35,36)
InChIKeyVBYKQIDKLUKWSN-UHFFFAOYSA-N
MW607.65 g/mol
LogP3.31
Rot. Bonds8

About 2-[1-[1-[6-[[ethyl(methyl)amino]methyl]-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-[[ethyl(methyl)amino]methyl]-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 53380651) has the molecular formula C29H32F3N11O and a molecular weight of 607.65 g/mol. Its IUPAC name is 2-[1-[1-[6-[[ethyl(methyl)amino]methyl]-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-[[ethyl(methyl)amino]methyl]-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 CID53380651
Molecular FormulaC29H32F3N11O
Molecular Weight607.65 g/mol
Exact Mass607.27
IUPAC Name2-[1-[1-[6-[[ethyl(methyl)amino]methyl]-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
SMILESCCN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C29H32F3N11O/c1-3-40(2)15-20-12-23(39-27(38-20)29(30,31)32)26(44)41-10-5-21(6-11-41)42-16-28(17-42,7-8-33)43-14-19(13-37-43)24-22-4-9-34-25(22)36-18-35-24/h4,9,12-14,18,21H,3,5-7,10-11,15-17H2,1-2H3,(H,34,35,36)
InChIKeyVBYKQIDKLUKWSN-UHFFFAOYSA-N
XLogP3.31
TPSA135.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.65
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[1-[6-[[ethyl(methyl)amino]methyl]-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-[[ethyl(methyl)amino]methyl]-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-[[ethyl(methyl)amino]methyl]-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 53380651) is 2-[1-[1-[6-[[ethyl(methyl)amino]methyl]-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-[[ethyl(methyl)amino]methyl]-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-[[ethyl(methyl)amino]methyl]-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 CCN(C)Cc1cc(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-[[ethyl(methyl)amino]methyl]-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 VBYKQIDKLUKWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N11O/c1-3-40(2)15-20-12-23(39-27(38-20)29(30,31)32)26(44)41-10-5-21(6-11-41)42-16-28(17-42,7-8-33)43-14-19(13-37-43)24-22-4-9-34-25(22)36-18-35-24/h4,9,12-14,18,21H,3,5-7,10-11,15-17H2,1-2H3,(H,34,35,36).
What are the key properties of 2-[1-[1-[6-[[ethyl(methyl)amino]methyl]-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-[[ethyl(methyl)amino]methyl]-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 607.65 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[6-[[ethyl(methyl)amino]methyl]-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 53380651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).