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

C25H23F3N6O2 — CID 154598171

IUPAC2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide
SMILESC[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccn(C)n2)[C@H]1NC(=O)C(C)(F)F
InChIInChI=1S/C25H23F3N6O2/c1-14-21(30-24(36)25(2,27)28)22(19-10-11-32(3)31-19)33(23(14)35)18-8-9-20-15(12-18)13-29-34(20)17-6-4-16(26)5-7-17/h4-14,21-22H,1-3H3,(H,30,36)/t14-,21-,22+/m0/s1
InChIKeyQFTHTVPVRZSKGS-JQOQJDEVSA-N
MW496.49 g/mol
LogP3.76
Rot. Bonds5

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

2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide (PubChem CID 154598171) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide
PubChem CID154598171
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide
SMILESC[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccn(C)n2)[C@H]1NC(=O)C(C)(F)F
InChIInChI=1S/C25H23F3N6O2/c1-14-21(30-24(36)25(2,27)28)22(19-10-11-32(3)31-19)33(23(14)35)18-8-9-20-15(12-18)13-29-34(20)17-6-4-16(26)5-7-17/h4-14,21-22H,1-3H3,(H,30,36)/t14-,21-,22+/m0/s1
InChIKeyQFTHTVPVRZSKGS-JQOQJDEVSA-N
XLogP3.76
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide (CID 154598171) is 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide is C[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccn(C)n2)[C@H]1NC(=O)C(C)(F)F.
What is the InChIKey of 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide?
The InChIKey is QFTHTVPVRZSKGS-JQOQJDEVSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-14-21(30-24(36)25(2,27)28)22(19-10-11-32(3)31-19)33(23(14)35)18-8-9-20-15(12-18)13-29-34(20)17-6-4-16(26)5-7-17/h4-14,21-22H,1-3H3,(H,30,36)/t14-,21-,22+/m0/s1.
What are the key properties of 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide has a molecular weight of 496.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 154598171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).