N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide

C25H23N9O2 — CID 156867607

IUPACN-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
SMILESC=CC(=O)N1CC2(CC(n3cc(-c4ccc(NC(=O)c5cccc(-c6cn[nH]c6)n5)nc4)nn3)C2)C1
InChIInChI=1S/C25H23N9O2/c1-2-23(35)33-14-25(15-33)8-18(9-25)34-13-21(31-32-34)16-6-7-22(26-10-16)30-24(36)20-5-3-4-19(29-20)17-11-27-28-12-17/h2-7,10-13,18H,1,8-9,14-15H2,(H,27,28)(H,26,30,36)
InChIKeyZWBUFDDTWPCDPJ-UHFFFAOYSA-N
MW481.52 g/mol
LogP2.73
Rot. Bonds6

About N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide

N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide (PubChem CID 156867607) has the molecular formula C25H23N9O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
PubChem CID156867607
Molecular FormulaC25H23N9O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC NameN-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
SMILESC=CC(=O)N1CC2(CC(n3cc(-c4ccc(NC(=O)c5cccc(-c6cn[nH]c6)n5)nc4)nn3)C2)C1
InChIInChI=1S/C25H23N9O2/c1-2-23(35)33-14-25(15-33)8-18(9-25)34-13-21(31-32-34)16-6-7-22(26-10-16)30-24(36)20-5-3-4-19(29-20)17-11-27-28-12-17/h2-7,10-13,18H,1,8-9,14-15H2,(H,27,28)(H,26,30,36)
InChIKeyZWBUFDDTWPCDPJ-UHFFFAOYSA-N
XLogP2.73
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide with MolForge

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US9586948, Example 34
CID 117871760

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide?
The IUPAC name of N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide (CID 156867607) is N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide is C=CC(=O)N1CC2(CC(n3cc(-c4ccc(NC(=O)c5cccc(-c6cn[nH]c6)n5)nc4)nn3)C2)C1.
What is the InChIKey of N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide?
The InChIKey is ZWBUFDDTWPCDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O2/c1-2-23(35)33-14-25(15-33)8-18(9-25)34-13-21(31-32-34)16-6-7-22(26-10-16)30-24(36)20-5-3-4-19(29-20)17-11-27-28-12-17/h2-7,10-13,18H,1,8-9,14-15H2,(H,27,28)(H,26,30,36).
What are the key properties of N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide?
N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide has a molecular weight of 481.52 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)triazol-4-yl]-2-pyridinyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 156867607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).