1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide

C31H39FN4O3 — CID 140638213

IUPAC1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
SMILESCNC1CCC(C(N)=O)([C@H](Cc2ccccc2F)C(=O)N2CCC(N3C(=O)C(C)(C)c4ccccc43)CC2)C1
InChIInChI=1S/C31H39FN4O3/c1-30(2)23-9-5-7-11-26(23)36(29(30)39)22-13-16-35(17-14-22)27(37)24(18-20-8-4-6-10-25(20)32)31(28(33)38)15-12-21(19-31)34-3/h4-11,21-22,24,34H,12-19H2,1-3H3,(H2,33,38)/t21?,24-,31?/m1/s1
InChIKeyBWUYPWCUJXJVDG-OVLUSXNVSA-N
MW534.68 g/mol
LogP3.54
Rot. Bonds7

About 1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide

1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide (PubChem CID 140638213) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is 1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
PubChem CID140638213
Molecular FormulaC31H39FN4O3
Molecular Weight534.68 g/mol
Exact Mass534.30
IUPAC Name1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
SMILESCNC1CCC(C(N)=O)([C@H](Cc2ccccc2F)C(=O)N2CCC(N3C(=O)C(C)(C)c4ccccc43)CC2)C1
InChIInChI=1S/C31H39FN4O3/c1-30(2)23-9-5-7-11-26(23)36(29(30)39)22-13-16-35(17-14-22)27(37)24(18-20-8-4-6-10-25(20)32)31(28(33)38)15-12-21(19-31)34-3/h4-11,21-22,24,34H,12-19H2,1-3H3,(H2,33,38)/t21?,24-,31?/m1/s1
InChIKeyBWUYPWCUJXJVDG-OVLUSXNVSA-N
XLogP3.54
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?
The IUPAC name of 1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide (CID 140638213) is 1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?
The canonical SMILES for 1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide is CNC1CCC(C(N)=O)([C@H](Cc2ccccc2F)C(=O)N2CCC(N3C(=O)C(C)(C)c4ccccc43)CC2)C1.
What is the InChIKey of 1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?
The InChIKey is BWUYPWCUJXJVDG-OVLUSXNVSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-30(2)23-9-5-7-11-26(23)36(29(30)39)22-13-16-35(17-14-22)27(37)24(18-20-8-4-6-10-25(20)32)31(28(33)38)15-12-21(19-31)34-3/h4-11,21-22,24,34H,12-19H2,1-3H3,(H2,33,38)/t21?,24-,31?/m1/s1.
What are the key properties of 1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?
1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 140638213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).