5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide

C28H23ClF4N6O2 — CID 126963223

IUPAC5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCC1CNCCC1(F)F)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C28H23ClF4N6O2/c29-20-12-22(31)19(25-21(30)7-4-9-35-25)11-18(20)26(40)37-24-13-23(38-39(24)17-5-2-1-3-6-17)27(41)36-15-16-14-34-10-8-28(16,32)33/h1-7,9,11-13,16,34H,8,10,14-15H2,(H,36,41)(H,37,40)
InChIKeyBIGPPXCUQXRBSC-UHFFFAOYSA-N
MW586.98 g/mol
LogP5.09
Rot. Bonds7

About 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963223) has the molecular formula C28H23ClF4N6O2 and a molecular weight of 586.98 g/mol. Its IUPAC name is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID126963223
Molecular FormulaC28H23ClF4N6O2
Molecular Weight586.98 g/mol
Exact Mass586.15
IUPAC Name5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCC1CNCCC1(F)F)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C28H23ClF4N6O2/c29-20-12-22(31)19(25-21(30)7-4-9-35-25)11-18(20)26(40)37-24-13-23(38-39(24)17-5-2-1-3-6-17)27(41)36-15-16-14-34-10-8-28(16,32)33/h1-7,9,11-13,16,34H,8,10,14-15H2,(H,36,41)(H,37,40)
InChIKeyBIGPPXCUQXRBSC-UHFFFAOYSA-N
XLogP5.09
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.98
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 126963223) is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide is O=C(NCC1CNCCC1(F)F)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is BIGPPXCUQXRBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF4N6O2/c29-20-12-22(31)19(25-21(30)7-4-9-35-25)11-18(20)26(40)37-24-13-23(38-39(24)17-5-2-1-3-6-17)27(41)36-15-16-14-34-10-8-28(16,32)33/h1-7,9,11-13,16,34H,8,10,14-15H2,(H,36,41)(H,37,40).
What are the key properties of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 586.98 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).