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

C27H22F4N4O3 — CID 138684536

IUPAC2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide
SMILESCOc1cc([C@@H]2[C@@H](NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)ccc1F
InChIInChI=1S/C27H22F4N4O3/c1-27(30,31)26(37)33-21-13-24(36)34(25(21)15-3-9-20(29)23(12-15)38-2)19-8-10-22-16(11-19)14-32-35(22)18-6-4-17(28)5-7-18/h3-12,14,21,25H,13H2,1-2H3,(H,33,37)/t21-,25+/m0/s1
InChIKeyDXOMZAKFWOOVLV-SQJMNOBHSA-N
MW526.49 g/mol
LogP4.93
Rot. Bonds6

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

2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide (PubChem CID 138684536) has the molecular formula C27H22F4N4O3 and a molecular weight of 526.49 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide
PubChem CID138684536
Molecular FormulaC27H22F4N4O3
Molecular Weight526.49 g/mol
Exact Mass526.16
IUPAC Name2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide
SMILESCOc1cc([C@@H]2[C@@H](NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)ccc1F
InChIInChI=1S/C27H22F4N4O3/c1-27(30,31)26(37)33-21-13-24(36)34(25(21)15-3-9-20(29)23(12-15)38-2)19-8-10-22-16(11-19)14-32-35(22)18-6-4-17(28)5-7-18/h3-12,14,21,25H,13H2,1-2H3,(H,33,37)/t21-,25+/m0/s1
InChIKeyDXOMZAKFWOOVLV-SQJMNOBHSA-N
XLogP4.93
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide (CID 138684536) is 2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide is COc1cc([C@@H]2[C@@H](NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)ccc1F.
What is the InChIKey of 2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?
The InChIKey is DXOMZAKFWOOVLV-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H22F4N4O3/c1-27(30,31)26(37)33-21-13-24(36)34(25(21)15-3-9-20(29)23(12-15)38-2)19-8-10-22-16(11-19)14-32-35(22)18-6-4-17(28)5-7-18/h3-12,14,21,25H,13H2,1-2H3,(H,33,37)/t21-,25+/m0/s1.
What are the key properties of 2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide has a molecular weight of 526.49 g/mol, XLogP of 4.93, 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)-2-(4-fluoro-3-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 138684536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).