4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C28H23F4N9O — CID 58431406

IUPAC4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIInChI=1S/C28H23F4N9O/c29-23-21(2-7-35-24(23)28(30,31)32)26(42)39-9-3-19(4-10-39)40-15-27(16-40,5-6-33)41-14-18(13-38-41)22-17(11-34)12-37-25-20(22)1-8-36-25/h1-2,7-8,12-14,19H,3-5,9-10,15-16H2,(H,36,37)
InChIKeyJTTSQSZBURMEKM-UHFFFAOYSA-N
MW577.55 g/mol
LogP4.08
Rot. Bonds5

About 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 58431406) has the molecular formula C28H23F4N9O and a molecular weight of 577.55 g/mol. Its IUPAC name is 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID58431406
Molecular FormulaC28H23F4N9O
Molecular Weight577.55 g/mol
Exact Mass577.20
IUPAC Name4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIInChI=1S/C28H23F4N9O/c29-23-21(2-7-35-24(23)28(30,31)32)26(42)39-9-3-19(4-10-39)40-15-27(16-40,5-6-33)41-14-18(13-38-41)22-17(11-34)12-37-25-20(22)1-8-36-25/h1-2,7-8,12-14,19H,3-5,9-10,15-16H2,(H,36,37)
InChIKeyJTTSQSZBURMEKM-UHFFFAOYSA-N
XLogP4.08
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 58431406) is 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.
What is the InChIKey of 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is JTTSQSZBURMEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N9O/c29-23-21(2-7-35-24(23)28(30,31)32)26(42)39-9-3-19(4-10-39)40-15-27(16-40,5-6-33)41-14-18(13-38-41)22-17(11-34)12-37-25-20(22)1-8-36-25/h1-2,7-8,12-14,19H,3-5,9-10,15-16H2,(H,36,37).
What are the key properties of 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 577.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 58431406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).