2-[1-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C27H26F4N8 — CID 67390330

IUPAC2-[1-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3cccc(C(F)(F)F)c3F)CC2)C1
InChIInChI=1S/C27H26F4N8/c28-23-18(2-1-3-22(23)27(29,30)31)13-37-10-5-20(6-11-37)38-15-26(16-38,7-8-32)39-14-19(12-36-39)24-21-4-9-33-25(21)35-17-34-24/h1-4,9,12,14,17,20H,5-7,10-11,13,15-16H2,(H,33,34,35)
InChIKeyPCGBJEYCFKNAOO-UHFFFAOYSA-N
MW538.55 g/mol
LogP4.57
Rot. Bonds6

About 2-[1-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67390330) has the molecular formula C27H26F4N8 and a molecular weight of 538.55 g/mol. Its IUPAC name is 2-[1-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]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-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67390330
Molecular FormulaC27H26F4N8
Molecular Weight538.55 g/mol
Exact Mass538.22
IUPAC Name2-[1-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3cccc(C(F)(F)F)c3F)CC2)C1
InChIInChI=1S/C27H26F4N8/c28-23-18(2-1-3-22(23)27(29,30)31)13-37-10-5-20(6-11-37)38-15-26(16-38,7-8-32)39-14-19(12-36-39)24-21-4-9-33-25(21)35-17-34-24/h1-4,9,12,14,17,20H,5-7,10-11,13,15-16H2,(H,33,34,35)
InChIKeyPCGBJEYCFKNAOO-UHFFFAOYSA-N
XLogP4.57
TPSA89.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]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-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]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-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67390330) is 2-[1-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]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-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]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-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]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(Cc3cccc(C(F)(F)F)c3F)CC2)C1.
What is the InChIKey of 2-[1-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is PCGBJEYCFKNAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N8/c28-23-18(2-1-3-22(23)27(29,30)31)13-37-10-5-20(6-11-37)38-15-26(16-38,7-8-32)39-14-19(12-36-39)24-21-4-9-33-25(21)35-17-34-24/h1-4,9,12,14,17,20H,5-7,10-11,13,15-16H2,(H,33,34,35).
What are the key properties of 2-[1-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]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 538.55 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]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 67390330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).