2-[1-[1-[6-[[3-hydroxypropyl(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

C30H34F3N11O2 — CID 53379339

IUPAC2-[1-[1-[6-[[3-hydroxypropyl(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
SMILESCN(CCCO)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C30H34F3N11O2/c1-41(9-2-12-45)16-21-13-24(40-28(39-21)30(31,32)33)27(46)42-10-4-22(5-11-42)43-17-29(18-43,6-7-34)44-15-20(14-38-44)25-23-3-8-35-26(23)37-19-36-25/h3,8,13-15,19,22,45H,2,4-6,9-12,16-18H2,1H3,(H,35,36,37)
InChIKeyYIIGWJSOXWUCMP-UHFFFAOYSA-N
MW637.67 g/mol
LogP2.67
Rot. Bonds10

About 2-[1-[1-[6-[[3-hydroxypropyl(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-[[3-hydroxypropyl(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 53379339) has the molecular formula C30H34F3N11O2 and a molecular weight of 637.67 g/mol. Its IUPAC name is 2-[1-[1-[6-[[3-hydroxypropyl(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-[[3-hydroxypropyl(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 CID53379339
Molecular FormulaC30H34F3N11O2
Molecular Weight637.67 g/mol
Exact Mass637.28
IUPAC Name2-[1-[1-[6-[[3-hydroxypropyl(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
SMILESCN(CCCO)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C30H34F3N11O2/c1-41(9-2-12-45)16-21-13-24(40-28(39-21)30(31,32)33)27(46)42-10-4-22(5-11-42)43-17-29(18-43,6-7-34)44-15-20(14-38-44)25-23-3-8-35-26(23)37-19-36-25/h3,8,13-15,19,22,45H,2,4-6,9-12,16-18H2,1H3,(H,35,36,37)
InChIKeyYIIGWJSOXWUCMP-UHFFFAOYSA-N
XLogP2.67
TPSA155.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[1-[6-[[3-hydroxypropyl(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-[[3-hydroxypropyl(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-[[3-hydroxypropyl(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 53379339) is 2-[1-[1-[6-[[3-hydroxypropyl(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-[[3-hydroxypropyl(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-[[3-hydroxypropyl(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 CN(CCCO)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-[[3-hydroxypropyl(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 YIIGWJSOXWUCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N11O2/c1-41(9-2-12-45)16-21-13-24(40-28(39-21)30(31,32)33)27(46)42-10-4-22(5-11-42)43-17-29(18-43,6-7-34)44-15-20(14-38-44)25-23-3-8-35-26(23)37-19-36-25/h3,8,13-15,19,22,45H,2,4-6,9-12,16-18H2,1H3,(H,35,36,37).
What are the key properties of 2-[1-[1-[6-[[3-hydroxypropyl(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-[[3-hydroxypropyl(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 637.67 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[6-[[3-hydroxypropyl(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 53379339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).