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

C28H25F3N4O3 — CID 154598217

IUPAC2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide
SMILESCOc1ccc([C@@H]2[C@@H](NC(=O)C(C)(F)F)[C@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C28H25F3N4O3/c1-16-24(33-27(37)28(2,30)31)25(17-4-11-22(38-3)12-5-17)34(26(16)36)21-10-13-23-18(14-21)15-32-35(23)20-8-6-19(29)7-9-20/h4-16,24-25H,1-3H3,(H,33,37)/t16-,24-,25+/m0/s1
InChIKeyDWTPIRDHMBKNJA-VOFHVUKISA-N
MW522.53 g/mol
LogP5.04
Rot. Bonds6

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

2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide (PubChem CID 154598217) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide
PubChem CID154598217
Molecular FormulaC28H25F3N4O3
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC Name2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide
SMILESCOc1ccc([C@@H]2[C@@H](NC(=O)C(C)(F)F)[C@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C28H25F3N4O3/c1-16-24(33-27(37)28(2,30)31)25(17-4-11-22(38-3)12-5-17)34(26(16)36)21-10-13-23-18(14-21)15-32-35(23)20-8-6-19(29)7-9-20/h4-16,24-25H,1-3H3,(H,33,37)/t16-,24-,25+/m0/s1
InChIKeyDWTPIRDHMBKNJA-VOFHVUKISA-N
XLogP5.04
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(4-Benzyloxy-phenyl)-N-[2-(2-pyrrolidin-1-yl-ethyl)-2H-indazol-6-yl]-acetamide
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CID 11270984
2-(4-Benzyloxy-phenyl)-N-[1-(2-pyrrolidin-1-yl-ethyl)-2H-indazol-4-yl]-acetamide
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2-(4-phenoxyphenyl)-N-[1-(2-pyrrolidin-1-ylethyl)-1H-indazol-5-yl]acetamide
CID 11351174
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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
(2S)-1-[3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 57432087
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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide (CID 154598217) is 2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide is COc1ccc([C@@H]2[C@@H](NC(=O)C(C)(F)F)[C@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide?
The InChIKey is DWTPIRDHMBKNJA-VOFHVUKISA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-16-24(33-27(37)28(2,30)31)25(17-4-11-22(38-3)12-5-17)34(26(16)36)21-10-13-23-18(14-21)15-32-35(23)20-8-6-19(29)7-9-20/h4-16,24-25H,1-3H3,(H,33,37)/t16-,24-,25+/m0/s1.
What are the key properties of 2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide has a molecular weight of 522.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 154598217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).