4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide

C27H26F3N9O — CID 67391282

IUPAC4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide
SMILESN#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C27H26F3N9O/c28-27(29,30)22-14-32-8-3-23(22)36-25(40)37-11-4-19(5-12-37)38-16-26(17-38,6-7-31)39-15-18(13-35-39)20-1-9-33-24-21(20)2-10-34-24/h1-3,8-10,13-15,19H,4-6,11-12,16-17H2,(H,33,34)(H,32,36,40)
InChIKeyCBCFDIGEVIHZPY-UHFFFAOYSA-N
MW549.56 g/mol
LogP4.46
Rot. Bonds5

About 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide (PubChem CID 67391282) has the molecular formula C27H26F3N9O and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide
PubChem CID67391282
Molecular FormulaC27H26F3N9O
Molecular Weight549.56 g/mol
Exact Mass549.22
IUPAC Name4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide
SMILESN#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C27H26F3N9O/c28-27(29,30)22-14-32-8-3-23(22)36-25(40)37-11-4-19(5-12-37)38-16-26(17-38,6-7-31)39-15-18(13-35-39)20-1-9-33-24-21(20)2-10-34-24/h1-3,8-10,13-15,19H,4-6,11-12,16-17H2,(H,33,34)(H,32,36,40)
InChIKeyCBCFDIGEVIHZPY-UHFFFAOYSA-N
XLogP4.46
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide (CID 67391282) is 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide is N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccncc3C(F)(F)F)CC2)C1.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?
The InChIKey is CBCFDIGEVIHZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O/c28-27(29,30)22-14-32-8-3-23(22)36-25(40)37-11-4-19(5-12-37)38-16-26(17-38,6-7-31)39-15-18(13-35-39)20-1-9-33-24-21(20)2-10-34-24/h1-3,8-10,13-15,19H,4-6,11-12,16-17H2,(H,33,34)(H,32,36,40).
What are the key properties of 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?
4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide has a molecular weight of 549.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 67391282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).