ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen

C31H35FN4O2 — CID 154641896

IUPACethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen
SMILESCC.CC1(C)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)C1CC1.[H][H]
InChIInChI=1S/C29H27FN4O2.C2H6.H2/c1-29(2)26(32-27(35)19-8-9-19)25(18-6-4-3-5-7-18)33(28(29)36)23-14-15-24-20(16-23)17-31-34(24)22-12-10-21(30)11-13-22;1-2;/h3-7,10-17,19,25-26H,8-9H2,1-2H3,(H,32,35);1-2H3;1H/t25-,26-;;/m1../s1
InChIKeyVZGOTFMRPCXBHP-KUSCCAPHSA-N
MW514.65 g/mol
LogP6.45
Rot. Bonds5

About ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen

ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen (PubChem CID 154641896) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen
PubChem CID154641896
Molecular FormulaC31H35FN4O2
Molecular Weight514.65 g/mol
Exact Mass514.27
IUPAC Nameethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen
SMILESCC.CC1(C)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)C1CC1.[H][H]
InChIInChI=1S/C29H27FN4O2.C2H6.H2/c1-29(2)26(32-27(35)19-8-9-19)25(18-6-4-3-5-7-18)33(28(29)36)23-14-15-24-20(16-23)17-31-34(24)22-12-10-21(30)11-13-22;1-2;/h3-7,10-17,19,25-26H,8-9H2,1-2H3,(H,32,35);1-2H3;1H/t25-,26-;;/m1../s1
InChIKeyVZGOTFMRPCXBHP-KUSCCAPHSA-N
XLogP6.45
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 154598160
N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 167017749
(5R)-4-(cyclopropylmethylamino)-1-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-5-phenylpyrrolidin-2-one
CID 170105316
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 154598155
N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-3-methyl-1,2-oxazole-4-carboxamide
CID 154598120
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5,5-dimethyl-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 156742102
(4R,5S)-4-amino-1-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-5-phenylpyrrolidin-2-one
CID 154598046
N-[(2S,3R)-4,4-dimethyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide
CID 154598112
N-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 155424841
N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 138684599
N-[(2R,3S)-2-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide
CID 138684899
1-[(2R,3S,4R)-4-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 175360473

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen?
The IUPAC name of ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen (CID 154641896) is ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen.
What is the SMILES notation for ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen?
The canonical SMILES for ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen is CC.CC1(C)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)C1CC1.[H][H].
What is the InChIKey of ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen?
The InChIKey is VZGOTFMRPCXBHP-KUSCCAPHSA-N. The full InChI is InChI=1S/C29H27FN4O2.C2H6.H2/c1-29(2)26(32-27(35)19-8-9-19)25(18-6-4-3-5-7-18)33(28(29)36)23-14-15-24-20(16-23)17-31-34(24)22-12-10-21(30)11-13-22;1-2;/h3-7,10-17,19,25-26H,8-9H2,1-2H3,(H,32,35);1-2H3;1H/t25-,26-;;/m1../s1.
What are the key properties of ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen?
ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen has a molecular weight of 514.65 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen is sourced from PubChem (CID 154641896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).