N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide

C29H27FN4O3 — CID 154598240

IUPACN-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCOc1ccc([C@@H]2[C@@H](NC(=O)C3CC3)[C@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C29H27FN4O3/c1-17-26(32-28(35)19-3-4-19)27(18-5-12-24(37-2)13-6-18)33(29(17)36)23-11-14-25-20(15-23)16-31-34(25)22-9-7-21(30)8-10-22/h5-17,19,26-27H,3-4H2,1-2H3,(H,32,35)/t17-,26-,27+/m0/s1
InChIKeyBZVNDNLTFHZPGU-GJYHUBHWSA-N
MW498.56 g/mol
LogP4.79
Rot. Bonds6

About N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide

N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 154598240) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID154598240
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC NameN-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCOc1ccc([C@@H]2[C@@H](NC(=O)C3CC3)[C@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C29H27FN4O3/c1-17-26(32-28(35)19-3-4-19)27(18-5-12-24(37-2)13-6-18)33(29(17)36)23-11-14-25-20(15-23)16-31-34(25)22-9-7-21(30)8-10-22/h5-17,19,26-27H,3-4H2,1-2H3,(H,32,35)/t17-,26-,27+/m0/s1
InChIKeyBZVNDNLTFHZPGU-GJYHUBHWSA-N
XLogP4.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-(benzyloxy)phenyl)-N-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-6-yl)acetamide
CID 11775399
2-(4-Benzyloxy-phenyl)-N-[2-(2-pyrrolidin-1-yl-ethyl)-2H-indazol-6-yl]-acetamide
CID 11190261
2-[4-(benzyloxy)phenyl]-N-[1-(2-pyrrolidin-1-ylethyl)-1H-indazol-5-yl]acetamide
CID 11270984
2-(4-Benzyloxy-phenyl)-N-[1-(2-pyrrolidin-1-yl-ethyl)-2H-indazol-4-yl]-acetamide
CID 11282448
2-(4-phenoxyphenyl)-N-[1-(2-pyrrolidin-1-ylethyl)-1H-indazol-5-yl]acetamide
CID 11351174
2-[4-(benzyloxy)phenyl]-N-[1-(2-pyrrolidin-1-ylethyl)-1H-indazol-4-yl]acetamide
CID 11419666
1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)-4-(4-(trifluoromethoxy)phenyl)pyridin-2(1H)-one
CID 25205320
4-(2-fluoro-4-methoxyphenyl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25206298
N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970759
N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970760
N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 134133836
3-(4-fluorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 134147094

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide (CID 154598240) is N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide is COc1ccc([C@@H]2[C@@H](NC(=O)C3CC3)[C@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is BZVNDNLTFHZPGU-GJYHUBHWSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-17-26(32-28(35)19-3-4-19)27(18-5-12-24(37-2)13-6-18)33(29(17)36)23-11-14-25-20(15-23)16-31-34(25)22-9-7-21(30)8-10-22/h5-17,19,26-27H,3-4H2,1-2H3,(H,32,35)/t17-,26-,27+/m0/s1.
What are the key properties of N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 498.56 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 154598240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).