4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide

C26H25F3N10O — CID 58431290

IUPAC4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C26H25F3N10O/c27-26(28,29)20-12-31-7-2-21(20)36-24(40)37-9-3-18(4-10-37)38-14-25(15-38,5-6-30)39-13-17(11-35-39)22-19-1-8-32-23(19)34-16-33-22/h1-2,7-8,11-13,16,18H,3-5,9-10,14-15H2,(H,31,36,40)(H,32,33,34)
InChIKeyHVPCXDYPRNQTOB-UHFFFAOYSA-N
MW550.55 g/mol
LogP3.86
Rot. Bonds5

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide (PubChem CID 58431290) has the molecular formula C26H25F3N10O and a molecular weight of 550.55 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide
PubChem CID58431290
Molecular FormulaC26H25F3N10O
Molecular Weight550.55 g/mol
Exact Mass550.22
IUPAC Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C26H25F3N10O/c27-26(28,29)20-12-31-7-2-21(20)36-24(40)37-9-3-18(4-10-37)38-14-25(15-38,5-6-30)39-13-17(11-35-39)22-19-1-8-32-23(19)34-16-33-22/h1-2,7-8,11-13,16,18H,3-5,9-10,14-15H2,(H,31,36,40)(H,32,33,34)
InChIKeyHVPCXDYPRNQTOB-UHFFFAOYSA-N
XLogP3.86
TPSA131.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide (CID 58431290) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-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-(7H-pyrrolo[2,3-d]pyrimidin-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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccncc3C(F)(F)F)CC2)C1.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?
The InChIKey is HVPCXDYPRNQTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N10O/c27-26(28,29)20-12-31-7-2-21(20)36-24(40)37-9-3-18(4-10-37)38-14-25(15-38,5-6-30)39-13-17(11-35-39)22-19-1-8-32-23(19)34-16-33-22/h1-2,7-8,11-13,16,18H,3-5,9-10,14-15H2,(H,31,36,40)(H,32,33,34).
What are the key properties of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide has a molecular weight of 550.55 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 58431290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).