4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide

C25H29N11O — CID 67390819

IUPAC4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)n(C)n1
InChIInChI=1S/C25H29N11O/c1-17-11-21(33(2)32-17)31-24(37)34-9-4-19(5-10-34)35-14-25(15-35,6-7-26)36-13-18(12-30-36)22-20-3-8-27-23(20)29-16-28-22/h3,8,11-13,16,19H,4-6,9-10,14-15H2,1-2H3,(H,31,37)(H,27,28,29)
InChIKeyKVMNGYIMVRBSMH-UHFFFAOYSA-N
MW499.58 g/mol
LogP2.48
Rot. Bonds5

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide (PubChem CID 67390819) has the molecular formula C25H29N11O and a molecular weight of 499.58 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-(2,5-dimethylpyrazol-3-yl)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-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide
PubChem CID67390819
Molecular FormulaC25H29N11O
Molecular Weight499.58 g/mol
Exact Mass499.26
IUPAC Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)n(C)n1
InChIInChI=1S/C25H29N11O/c1-17-11-21(33(2)32-17)31-24(37)34-9-4-19(5-10-34)35-14-25(15-35,6-7-26)36-13-18(12-30-36)22-20-3-8-27-23(20)29-16-28-22/h3,8,11-13,16,19H,4-6,9-10,14-15H2,1-2H3,(H,31,37)(H,27,28,29)
InChIKeyKVMNGYIMVRBSMH-UHFFFAOYSA-N
XLogP2.48
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide with MolForge

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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-(2,5-dimethylpyrazol-3-yl)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-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide (CID 67390819) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethylpyrazol-3-yl)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-(2,5-dimethylpyrazol-3-yl)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-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)n(C)n1.
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-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide?
The InChIKey is KVMNGYIMVRBSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N11O/c1-17-11-21(33(2)32-17)31-24(37)34-9-4-19(5-10-34)35-14-25(15-35,6-7-26)36-13-18(12-30-36)22-20-3-8-27-23(20)29-16-28-22/h3,8,11-13,16,19H,4-6,9-10,14-15H2,1-2H3,(H,31,37)(H,27,28,29).
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-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide?
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 67390819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).