5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide

C27H21Cl2FN6O3 — CID 118497057

IUPAC5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide
SMILESCNC(=O)C1(NC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)c(Cl)cc3Cl)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H21Cl2FN6O3/c1-31-26(39)27(9-10-27)34-25(38)21-14-22(36(35-21)15-6-3-2-4-7-15)33-24(37)17-12-16(18(28)13-19(17)29)23-20(30)8-5-11-32-23/h2-8,11-14H,9-10H2,1H3,(H,31,39)(H,33,37)(H,34,38)
InChIKeyFKRJSTMHNXQNLL-UHFFFAOYSA-N
MW567.41 g/mol
LogP4.64
Rot. Bonds7

About 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide

5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 118497057) has the molecular formula C27H21Cl2FN6O3 and a molecular weight of 567.41 g/mol. Its IUPAC name is 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide
PubChem CID118497057
Molecular FormulaC27H21Cl2FN6O3
Molecular Weight567.41 g/mol
Exact Mass566.10
IUPAC Name5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide
SMILESCNC(=O)C1(NC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)c(Cl)cc3Cl)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H21Cl2FN6O3/c1-31-26(39)27(9-10-27)34-25(38)21-14-22(36(35-21)15-6-3-2-4-7-15)33-24(37)17-12-16(18(28)13-19(17)29)23-20(30)8-5-11-32-23/h2-8,11-14H,9-10H2,1H3,(H,31,39)(H,33,37)(H,34,38)
InChIKeyFKRJSTMHNXQNLL-UHFFFAOYSA-N
XLogP4.64
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.41
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide (CID 118497057) is 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide is CNC(=O)C1(NC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)c(Cl)cc3Cl)n(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is FKRJSTMHNXQNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN6O3/c1-31-26(39)27(9-10-27)34-25(38)21-14-22(36(35-21)15-6-3-2-4-7-15)33-24(37)17-12-16(18(28)13-19(17)29)23-20(30)8-5-11-32-23/h2-8,11-14H,9-10H2,1H3,(H,31,39)(H,33,37)(H,34,38).
What are the key properties of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide?
5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 567.41 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 118497057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).