5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C25H27FN6O2 — CID 146402864

IUPAC5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1C(=O)NC1CC1
InChIInChI=1S/C25H27FN6O2/c1-13(2)32-12-27-31-23(32)21-5-4-6-22(29-21)30-25(34)19-10-16(14(3)9-20(19)26)17-11-18(17)24(33)28-15-7-8-15/h4-6,9-10,12-13,15,17-18H,7-8,11H2,1-3H3,(H,28,33)(H,29,30,34)
InChIKeyPCDQBTLNYUKRND-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.00
Rot. Bonds7

About 5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 146402864) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID146402864
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1C(=O)NC1CC1
InChIInChI=1S/C25H27FN6O2/c1-13(2)32-12-27-31-23(32)21-5-4-6-22(29-21)30-25(34)19-10-16(14(3)9-20(19)26)17-11-18(17)24(33)28-15-7-8-15/h4-6,9-10,12-13,15,17-18H,7-8,11H2,1-3H3,(H,28,33)(H,29,30,34)
InChIKeyPCDQBTLNYUKRND-UHFFFAOYSA-N
XLogP4.00
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 71245288
2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 155521986
5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 146411808
(E)-but-2-enedioic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 121439236
6-fluoro-2-(propan-2-yloxymethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 154991539
6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 146564819
N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide
CID 135347714
4-chloro-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 153293852
(2S)-6-fluoro-2-(morpholin-4-ylmethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 154991690
2-butanoyl-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
CID 149483145
4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyridazin-3-ylbenzene-1,3-dicarboxamide
CID 135347910
2,2,2-trifluoroethyl N-[2-[4-methoxy-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropyl]carbamate
CID 146411855

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of 5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 146402864) is 5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1C(=O)NC1CC1.
What is the InChIKey of 5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The InChIKey is PCDQBTLNYUKRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-13(2)32-12-27-31-23(32)21-5-4-6-22(29-21)30-25(34)19-10-16(14(3)9-20(19)26)17-11-18(17)24(33)28-15-7-8-15/h4-6,9-10,12-13,15,17-18H,7-8,11H2,1-3H3,(H,28,33)(H,29,30,34).
What are the key properties of 5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 462.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146402864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).