N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C37H42N6O3 — CID 90106698

IUPACN-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2cccc(-c3ccc(C(C(=O)N4CCCCCC4)c4ccc(C(=O)N5CCCCCC5)cc4)cc3)n2n1)C1CC1
InChIInChI=1S/C37H42N6O3/c44-34(29-18-19-29)39-37-38-32-11-9-10-31(43(32)40-37)26-12-14-27(15-13-26)33(36(46)42-24-7-3-4-8-25-42)28-16-20-30(21-17-28)35(45)41-22-5-1-2-6-23-41/h9-17,20-21,29,33H,1-8,18-19,22-25H2,(H,39,40,44)
InChIKeyLKNIUTRZWHJKLS-UHFFFAOYSA-N
MW618.78 g/mol
LogP6.30
Rot. Bonds7

About N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 90106698) has the molecular formula C37H42N6O3 and a molecular weight of 618.78 g/mol. Its IUPAC name is N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID90106698
Molecular FormulaC37H42N6O3
Molecular Weight618.78 g/mol
Exact Mass618.33
IUPAC NameN-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2cccc(-c3ccc(C(C(=O)N4CCCCCC4)c4ccc(C(=O)N5CCCCCC5)cc4)cc3)n2n1)C1CC1
InChIInChI=1S/C37H42N6O3/c44-34(29-18-19-29)39-37-38-32-11-9-10-31(43(32)40-37)26-12-14-27(15-13-26)33(36(46)42-24-7-3-4-8-25-42)28-16-20-30(21-17-28)35(45)41-22-5-1-2-6-23-41/h9-17,20-21,29,33H,1-8,18-19,22-25H2,(H,39,40,44)
InChIKeyLKNIUTRZWHJKLS-UHFFFAOYSA-N
XLogP6.30
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 44625289
1-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoyl]piperidine-4-carboxamide
CID 67328746
N-[5-[4-(4-cyanopiperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 58374722
N-[5-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 58374623
N-(5-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
CID 24798484
N-[5-[4-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 67330143
N-[5-[4-(piperidin-1-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 58374651
N-[5-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 59589894
cyclopropane;[5-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid
CID 90106916
N-[5-[4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 118122935
4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-pyridin-3-ylbenzamide;cyclopropanecarboxylic acid
CID 160687391
4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N,N-dipropylbenzamide
CID 70822391

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 90106698) is N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is O=C(Nc1nc2cccc(-c3ccc(C(C(=O)N4CCCCCC4)c4ccc(C(=O)N5CCCCCC5)cc4)cc3)n2n1)C1CC1.
What is the InChIKey of N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is LKNIUTRZWHJKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O3/c44-34(29-18-19-29)39-37-38-32-11-9-10-31(43(32)40-37)26-12-14-27(15-13-26)33(36(46)42-24-7-3-4-8-25-42)28-16-20-30(21-17-28)35(45)41-22-5-1-2-6-23-41/h9-17,20-21,29,33H,1-8,18-19,22-25H2,(H,39,40,44).
What are the key properties of N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 618.78 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[1-[4-(azepane-1-carbonyl)phenyl]-2-(azepan-1-yl)-2-oxoethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 90106698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).