5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide

C29H27ClFN5O3 — CID 126962763

IUPAC5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide
SMILESCC1(O)CCC(NC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H27ClFN5O3/c1-29(39)12-10-18(11-13-29)33-28(38)25-17-26(36(35-25)19-7-3-2-4-8-19)34-27(37)20-15-21(23(31)16-22(20)30)24-9-5-6-14-32-24/h2-9,14-18,39H,10-13H2,1H3,(H,33,38)(H,34,37)
InChIKeyLMMSUKROMXTZNB-UHFFFAOYSA-N
MW548.02 g/mol
LogP5.40
Rot. Bonds6

About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126962763) has the molecular formula C29H27ClFN5O3 and a molecular weight of 548.02 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide
PubChem CID126962763
Molecular FormulaC29H27ClFN5O3
Molecular Weight548.02 g/mol
Exact Mass547.18
IUPAC Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide
SMILESCC1(O)CCC(NC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H27ClFN5O3/c1-29(39)12-10-18(11-13-29)33-28(38)25-17-26(36(35-25)19-7-3-2-4-8-19)34-27(37)20-15-21(23(31)16-22(20)30)24-9-5-6-14-32-24/h2-9,14-18,39H,10-13H2,1H3,(H,33,38)(H,34,37)
InChIKeyLMMSUKROMXTZNB-UHFFFAOYSA-N
XLogP5.40
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.02
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126963131
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(3-hydroxycyclobutyl)-1-phenylpyrazole-3-carboxamide
CID 126962740
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide
CID 126962842
2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide
CID 126962830
2-chloro-4-fluoro-N-[3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
CID 126962866
2-chloro-N-[3-(3-cyano-3-methylazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide
CID 126962821
ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 118497085
2-chloro-4-fluoro-N-[3-(3-hydroxypyrrolidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
CID 126962818
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1-methylpyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
CID 126962944
N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126963152
N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126962840
2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate
CID 118497020

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide (CID 126962763) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide is CC1(O)CCC(NC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is LMMSUKROMXTZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3/c1-29(39)12-10-18(11-13-29)33-28(38)25-17-26(36(35-25)19-7-3-2-4-8-19)34-27(37)20-15-21(23(31)16-22(20)30)24-9-5-6-14-32-24/h2-9,14-18,39H,10-13H2,1H3,(H,33,38)(H,34,37).
What are the key properties of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide?
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 548.02 g/mol, XLogP of 5.40, 6 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-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).