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

C28H25F3N4O2 — CID 154641900

IUPAC2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
SMILESCc1cccc(C2[C@@H](NC(=O)C(C)(F)F)[C@@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C28H25F3N4O2/c1-16-5-4-6-18(13-16)25-24(33-27(37)28(3,30)31)17(2)26(36)34(25)22-11-12-23-19(14-22)15-32-35(23)21-9-7-20(29)8-10-21/h4-15,17,24-25H,1-3H3,(H,33,37)/t17-,24+,25?/m1/s1
InChIKeyCACVVOVSBVIDGJ-AWURCLKPSA-N
MW506.53 g/mol
LogP5.34
Rot. Bonds5

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

2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide (PubChem CID 154641900) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
PubChem CID154641900
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC Name2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
SMILESCc1cccc(C2[C@@H](NC(=O)C(C)(F)F)[C@@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C28H25F3N4O2/c1-16-5-4-6-18(13-16)25-24(33-27(37)28(3,30)31)17(2)26(36)34(25)22-11-12-23-19(14-22)15-32-35(23)21-9-7-20(29)8-10-21/h4-15,17,24-25H,1-3H3,(H,33,37)/t17-,24+,25?/m1/s1
InChIKeyCACVVOVSBVIDGJ-AWURCLKPSA-N
XLogP5.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide (CID 154641900) is 2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide is Cc1cccc(C2[C@@H](NC(=O)C(C)(F)F)[C@@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1.
What is the InChIKey of 2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide?
The InChIKey is CACVVOVSBVIDGJ-AWURCLKPSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c1-16-5-4-6-18(13-16)25-24(33-27(37)28(3,30)31)17(2)26(36)34(25)22-11-12-23-19(14-22)15-32-35(23)21-9-7-20(29)8-10-21/h4-15,17,24-25H,1-3H3,(H,33,37)/t17-,24+,25?/m1/s1.
What are the key properties of 2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide has a molecular weight of 506.53 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 154641900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).