4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide

C27H25F4N9O — CID 67391516

IUPAC4-[3-(cyanomethyl)-3-[4-(5-fluoro-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(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C27H25F4N9O/c28-21-13-35-24-19(1-8-34-24)23(21)17-11-36-40(14-17)26(5-6-32)15-39(16-26)18-3-9-38(10-4-18)25(41)37-22-2-7-33-12-20(22)27(29,30)31/h1-2,7-8,11-14,18H,3-5,9-10,15-16H2,(H,34,35)(H,33,37,41)
InChIKeyDFHQUXXEDABUPS-UHFFFAOYSA-N
MW567.55 g/mol
LogP4.60
Rot. Bonds5

About 4-[3-(cyanomethyl)-3-[4-(5-fluoro-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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide (PubChem CID 67391516) has the molecular formula C27H25F4N9O and a molecular weight of 567.55 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(5-fluoro-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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide
PubChem CID67391516
Molecular FormulaC27H25F4N9O
Molecular Weight567.55 g/mol
Exact Mass567.21
IUPAC Name4-[3-(cyanomethyl)-3-[4-(5-fluoro-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(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C27H25F4N9O/c28-21-13-35-24-19(1-8-34-24)23(21)17-11-36-40(14-17)26(5-6-32)15-39(16-26)18-3-9-38(10-4-18)25(41)37-22-2-7-33-12-20(22)27(29,30)31/h1-2,7-8,11-14,18H,3-5,9-10,15-16H2,(H,34,35)(H,33,37,41)
InChIKeyDFHQUXXEDABUPS-UHFFFAOYSA-N
XLogP4.60
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(cyanomethyl)-3-[4-(5-fluoro-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-(5-fluoro-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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide (CID 67391516) is 4-[3-(cyanomethyl)-3-[4-(5-fluoro-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-(5-fluoro-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-(5-fluoro-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(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccncc3C(F)(F)F)CC2)C1.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(5-fluoro-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 DFHQUXXEDABUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N9O/c28-21-13-35-24-19(1-8-34-24)23(21)17-11-36-40(14-17)26(5-6-32)15-39(16-26)18-3-9-38(10-4-18)25(41)37-22-2-7-33-12-20(22)27(29,30)31/h1-2,7-8,11-14,18H,3-5,9-10,15-16H2,(H,34,35)(H,33,37,41).
What are the key properties of 4-[3-(cyanomethyl)-3-[4-(5-fluoro-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-(5-fluoro-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 567.55 g/mol, XLogP of 4.60, 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-(5-fluoro-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 67391516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).