ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

C34H39FN4O5 — CID 143321216

IUPACethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCC.CCC(C)(O)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4c3CCCC(O)=C4)c(F)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C32H33FN4O5.C2H6/c1-4-32(3,41)19-36-20(2)29(31(40)37(36)22-9-6-5-7-10-22)30(39)35-21-13-14-28(25(33)17-21)42-27-15-16-34-26-18-23(38)11-8-12-24(26)27;1-2/h5-7,9-10,13-18,38,41H,4,8,11-12,19H2,1-3H3,(H,35,39);1-2H3
InChIKeyFILPFKKXEMGIHL-UHFFFAOYSA-N
MW602.71 g/mol
LogP6.95
Rot. Bonds8

About ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 143321216) has the molecular formula C34H39FN4O5 and a molecular weight of 602.71 g/mol. Its IUPAC name is ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Nameethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID143321216
Molecular FormulaC34H39FN4O5
Molecular Weight602.71 g/mol
Exact Mass602.29
IUPAC Nameethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCC.CCC(C)(O)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4c3CCCC(O)=C4)c(F)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C32H33FN4O5.C2H6/c1-4-32(3,41)19-36-20(2)29(31(40)37(36)22-9-6-5-7-10-22)30(39)35-21-13-14-28(25(33)17-21)42-27-15-16-34-26-18-23(38)11-8-12-24(26)27;1-2/h5-7,9-10,13-18,38,41H,4,8,11-12,19H2,1-3H3,(H,35,39);1-2H3
InChIKeyFILPFKKXEMGIHL-UHFFFAOYSA-N
XLogP6.95
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 59864469
1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268648
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268684
N-[3-fluoro-4-[7-(oxocan-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 163637848
[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 66669886
[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate
CID 59491042
N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90032668
(2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid
CID 68740265
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminopropanoate;hydrochloride
CID 66669771
N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 66619541
[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate
CID 87555556
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate
CID 46938231

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 143321216) is ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is CC.CCC(C)(O)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4c3CCCC(O)=C4)c(F)c2)c(=O)n1-c1ccccc1.
What is the InChIKey of ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is FILPFKKXEMGIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O5.C2H6/c1-4-32(3,41)19-36-20(2)29(31(40)37(36)22-9-6-5-7-10-22)30(39)35-21-13-14-28(25(33)17-21)42-27-15-16-34-26-18-23(38)11-8-12-24(26)27;1-2/h5-7,9-10,13-18,38,41H,4,8,11-12,19H2,1-3H3,(H,35,39);1-2H3.
What are the key properties of ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 602.71 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 143321216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).