5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide

C25H21ClF2N6O3 — CID 130200388

IUPAC5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide
SMILESNc1nc(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)NCCCO)nn3-c3ccccc3)c2)c(F)cc1F
InChIInChI=1S/C25H21ClF2N6O3/c26-17-8-7-14(22-18(27)12-19(28)23(29)32-22)11-16(17)24(36)31-21-13-20(25(37)30-9-4-10-35)33-34(21)15-5-2-1-3-6-15/h1-3,5-8,11-13,35H,4,9-10H2,(H2,29,32)(H,30,37)(H,31,36)
InChIKeySDLGPBQIWBFVDW-UHFFFAOYSA-N
MW526.93 g/mol
LogP3.81
Rot. Bonds8

About 5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide

5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 130200388) has the molecular formula C25H21ClF2N6O3 and a molecular weight of 526.93 g/mol. Its IUPAC name is 5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide
PubChem CID130200388
Molecular FormulaC25H21ClF2N6O3
Molecular Weight526.93 g/mol
Exact Mass526.13
IUPAC Name5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide
SMILESNc1nc(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)NCCCO)nn3-c3ccccc3)c2)c(F)cc1F
InChIInChI=1S/C25H21ClF2N6O3/c26-17-8-7-14(22-18(27)12-19(28)23(29)32-22)11-16(17)24(36)31-21-13-20(25(37)30-9-4-10-35)33-34(21)15-5-2-1-3-6-15/h1-3,5-8,11-13,35H,4,9-10H2,(H2,29,32)(H,30,37)(H,31,36)
InChIKeySDLGPBQIWBFVDW-UHFFFAOYSA-N
XLogP3.81
TPSA135.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.93
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(2-methoxyethyl)-1-phenylpyrazole-3-carboxamide
CID 118456281
5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide
CID 130225333
5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide
CID 160697076
5-[[5-(6-amino-3-fluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 118456284
ethyl 5-[[5-(6-amino-3-fluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118456247
5-[[2-chloro-5-[3-chloro-6-(methylamino)-2-pyridinyl]benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
CID 123799011
N-[(2S)-2-aminopropyl]-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126962770
N-(3-amino-2-methylpropyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126962778
5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-1-phenylpyrazole-3-carboxamide
CID 130200355
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide
CID 118497127
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
CID 126962679
5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 118456253

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide (CID 130200388) is 5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide is Nc1nc(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)NCCCO)nn3-c3ccccc3)c2)c(F)cc1F.
What is the InChIKey of 5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is SDLGPBQIWBFVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N6O3/c26-17-8-7-14(22-18(27)12-19(28)23(29)32-22)11-16(17)24(36)31-21-13-20(25(37)30-9-4-10-35)33-34(21)15-5-2-1-3-6-15/h1-3,5-8,11-13,35H,4,9-10H2,(H2,29,32)(H,30,37)(H,31,36).
What are the key properties of 5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide?
5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 526.93 g/mol, XLogP of 3.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(6-amino-3,5-difluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-N-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 130200388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).