2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide

C34H28N12O4 — CID 129301389

IUPAC2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2ccc(-c3nc(NC(=O)Cn4c(=O)[nH]c5ccccc54)n[nH]3)nc2)cc1C1CC1C(=O)Nc1n[nH]c(-c2ccccn2)n1
InChIInChI=1S/C34H28N12O4/c1-50-27-12-10-18(14-21(27)20-15-22(20)31(48)41-33-40-29(42-45-33)24-7-4-5-13-35-24)19-9-11-25(36-16-19)30-39-32(44-43-30)38-28(47)17-46-26-8-3-2-6-23(26)37-34(46)49/h2-14,16,20,22H,15,17H2,1H3,(H,37,49)(H2,38,39,43,44,47)(H2,40,41,42,45,48)
InChIKeySFOOVOCTVJZTCZ-UHFFFAOYSA-N
MW668.68 g/mol
LogP3.75
Rot. Bonds10

About 2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide

2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 129301389) has the molecular formula C34H28N12O4 and a molecular weight of 668.68 g/mol. Its IUPAC name is 2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
PubChem CID129301389
Molecular FormulaC34H28N12O4
Molecular Weight668.68 g/mol
Exact Mass668.24
IUPAC Name2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2ccc(-c3nc(NC(=O)Cn4c(=O)[nH]c5ccccc54)n[nH]3)nc2)cc1C1CC1C(=O)Nc1n[nH]c(-c2ccccn2)n1
InChIInChI=1S/C34H28N12O4/c1-50-27-12-10-18(14-21(27)20-15-22(20)31(48)41-33-40-29(42-45-33)24-7-4-5-13-35-24)19-9-11-25(36-16-19)30-39-32(44-43-30)38-28(47)17-46-26-8-3-2-6-23(26)37-34(46)49/h2-14,16,20,22H,15,17H2,1H3,(H,37,49)(H2,38,39,43,44,47)(H2,40,41,42,45,48)
InChIKeySFOOVOCTVJZTCZ-UHFFFAOYSA-N
XLogP3.75
TPSA214.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.68
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of 2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide (CID 129301389) is 2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide is COc1ccc(-c2ccc(-c3nc(NC(=O)Cn4c(=O)[nH]c5ccccc54)n[nH]3)nc2)cc1C1CC1C(=O)Nc1n[nH]c(-c2ccccn2)n1.
What is the InChIKey of 2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide?
The InChIKey is SFOOVOCTVJZTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N12O4/c1-50-27-12-10-18(14-21(27)20-15-22(20)31(48)41-33-40-29(42-45-33)24-7-4-5-13-35-24)19-9-11-25(36-16-19)30-39-32(44-43-30)38-28(47)17-46-26-8-3-2-6-23(26)37-34(46)49/h2-14,16,20,22H,15,17H2,1H3,(H,37,49)(H2,38,39,43,44,47)(H2,40,41,42,45,48).
What are the key properties of 2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide?
2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 668.68 g/mol, XLogP of 3.75, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[6-[3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129301389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).