N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C28H21F5N4O2 — CID 138684499

IUPACN-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C1C[C@H](NC(=O)C2(C(F)(F)F)CC2)[C@@H](c2ccc(F)cc2)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H21F5N4O2/c29-18-3-1-16(2-4-18)25-22(35-26(39)27(11-12-27)28(31,32)33)14-24(38)36(25)21-9-10-23-17(13-21)15-34-37(23)20-7-5-19(30)6-8-20/h1-10,13,15,22,25H,11-12,14H2,(H,35,39)/t22-,25+/m0/s1
InChIKeyYUVIWRBZJOGLAW-WIOPSUGQSA-N
MW540.49 g/mol
LogP5.61
Rot. Bonds5

About N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 138684499) has the molecular formula C28H21F5N4O2 and a molecular weight of 540.49 g/mol. Its IUPAC name is N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID138684499
Molecular FormulaC28H21F5N4O2
Molecular Weight540.49 g/mol
Exact Mass540.16
IUPAC NameN-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C1C[C@H](NC(=O)C2(C(F)(F)F)CC2)[C@@H](c2ccc(F)cc2)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H21F5N4O2/c29-18-3-1-16(2-4-18)25-22(35-26(39)27(11-12-27)28(31,32)33)14-24(38)36(25)21-9-10-23-17(13-21)15-34-37(23)20-7-5-19(30)6-8-20/h1-10,13,15,22,25H,11-12,14H2,(H,35,39)/t22-,25+/m0/s1
InChIKeyYUVIWRBZJOGLAW-WIOPSUGQSA-N
XLogP5.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 138684499) is N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is O=C1C[C@H](NC(=O)C2(C(F)(F)F)CC2)[C@@H](c2ccc(F)cc2)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is YUVIWRBZJOGLAW-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H21F5N4O2/c29-18-3-1-16(2-4-18)25-22(35-26(39)27(11-12-27)28(31,32)33)14-24(38)36(25)21-9-10-23-17(13-21)15-34-37(23)20-7-5-19(30)6-8-20/h1-10,13,15,22,25H,11-12,14H2,(H,35,39)/t22-,25+/m0/s1.
What are the key properties of N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 540.49 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 138684499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).