4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide

C31H35N7O — CID 155324591

IUPAC4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CCC5(CC5)C4)cc(C4CC4)n3)c2)CC(C#N)C1
InChIInChI=1S/C31H35N7O/c1-37-20-33-36-28(37)16-31(14-22(15-31)17-32)24-3-2-4-25(13-24)34-29(39)27-12-21(11-26(35-27)23-5-6-23)18-38-10-9-30(19-38)7-8-30/h2-4,11-13,20,22-23H,5-10,14-16,18-19H2,1H3,(H,34,39)
InChIKeyVXBDPUGJXWTSSH-UHFFFAOYSA-N
MW521.67 g/mol
LogP4.74
Rot. Bonds8

About 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide

4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide (PubChem CID 155324591) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide
PubChem CID155324591
Molecular FormulaC31H35N7O
Molecular Weight521.67 g/mol
Exact Mass521.29
IUPAC Name4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CCC5(CC5)C4)cc(C4CC4)n3)c2)CC(C#N)C1
InChIInChI=1S/C31H35N7O/c1-37-20-33-36-28(37)16-31(14-22(15-31)17-32)24-3-2-4-25(13-24)34-29(39)27-12-21(11-26(35-27)23-5-6-23)18-38-10-9-30(19-38)7-8-30/h2-4,11-13,20,22-23H,5-10,14-16,18-19H2,1H3,(H,34,39)
InChIKeyVXBDPUGJXWTSSH-UHFFFAOYSA-N
XLogP4.74
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide with MolForge

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Related Compounds

GS-444217
CID 57504987
N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide
CID 58102999
2-cyclopropyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyrimidine-4-carboxamide
CID 139360604
Cbl-b-IN-1
CID 139360969
2-cyclopropyl-6-methyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyrimidine-4-carboxamide
CID 139360994
6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
CID 155190798
3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324578
N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide
CID 155324601
N-[3-[(6R)-8-amino-6-methyl-5H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 155536618
USRE48711, Example 59
CID 49870614
USRE48711, Example 171
CID 58102945
USRE48711, Example 52
CID 58102971

Frequently Asked Questions

What is the IUPAC name of 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide?
The IUPAC name of 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide (CID 155324591) is 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide.
What is the SMILES notation for 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide?
The canonical SMILES for 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide is Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CCC5(CC5)C4)cc(C4CC4)n3)c2)CC(C#N)C1.
What is the InChIKey of 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide?
The InChIKey is VXBDPUGJXWTSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c1-37-20-33-36-28(37)16-31(14-22(15-31)17-32)24-3-2-4-25(13-24)34-29(39)27-12-21(11-26(35-27)23-5-6-23)18-38-10-9-30(19-38)7-8-30/h2-4,11-13,20,22-23H,5-10,14-16,18-19H2,1H3,(H,34,39).
What are the key properties of 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide?
4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide has a molecular weight of 521.67 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropylpyridine-2-carboxamide is sourced from PubChem (CID 155324591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).