1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide

C34H27FN12O3 — CID 137213602

IUPAC1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide
SMILESCOc1ccc(CCC(=O)Nc2nnc(-c3ncccc3-c3cc(F)cc(-n4ccc(C(=O)Nc5nnc(-c6ccccn6)[nH]5)n4)c3)[nH]2)cc1
InChIInChI=1S/C34H27FN12O3/c1-50-24-10-7-20(8-11-24)9-12-28(48)38-33-40-31(43-44-33)29-25(5-4-15-37-29)21-17-22(35)19-23(18-21)47-16-13-27(46-47)32(49)41-34-39-30(42-45-34)26-6-2-3-14-36-26/h2-8,10-11,13-19H,9,12H2,1H3,(H2,38,40,43,44,48)(H2,39,41,42,45,49)
InChIKeyOXZWQJUBTLFOCP-UHFFFAOYSA-N
MW670.67 g/mol
LogP4.87
Rot. Bonds11

About 1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide

1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide (PubChem CID 137213602) has the molecular formula C34H27FN12O3 and a molecular weight of 670.67 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide
PubChem CID137213602
Molecular FormulaC34H27FN12O3
Molecular Weight670.67 g/mol
Exact Mass670.23
IUPAC Name1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide
SMILESCOc1ccc(CCC(=O)Nc2nnc(-c3ncccc3-c3cc(F)cc(-n4ccc(C(=O)Nc5nnc(-c6ccccn6)[nH]5)n4)c3)[nH]2)cc1
InChIInChI=1S/C34H27FN12O3/c1-50-24-10-7-20(8-11-24)9-12-28(48)38-33-40-31(43-44-33)29-25(5-4-15-37-29)21-17-22(35)19-23(18-21)47-16-13-27(46-47)32(49)41-34-39-30(42-45-34)26-6-2-3-14-36-26/h2-8,10-11,13-19H,9,12H2,1H3,(H2,38,40,43,44,48)(H2,39,41,42,45,49)
InChIKeyOXZWQJUBTLFOCP-UHFFFAOYSA-N
XLogP4.87
TPSA194.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.67
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide (CID 137213602) is 1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide is COc1ccc(CCC(=O)Nc2nnc(-c3ncccc3-c3cc(F)cc(-n4ccc(C(=O)Nc5nnc(-c6ccccn6)[nH]5)n4)c3)[nH]2)cc1.
What is the InChIKey of 1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide?
The InChIKey is OXZWQJUBTLFOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN12O3/c1-50-24-10-7-20(8-11-24)9-12-28(48)38-33-40-31(43-44-33)29-25(5-4-15-37-29)21-17-22(35)19-23(18-21)47-16-13-27(46-47)32(49)41-34-39-30(42-45-34)26-6-2-3-14-36-26/h2-8,10-11,13-19H,9,12H2,1H3,(H2,38,40,43,44,48)(H2,39,41,42,45,49).
What are the key properties of 1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide?
1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide has a molecular weight of 670.67 g/mol, XLogP of 4.87, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[2-[5-[3-(4-methoxyphenyl)propanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 137213602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).