(2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide

C31H35FN6O4 — CID 123173760

IUPAC(2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC=CC(=CC)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCN(c2ccn(C)n2)C1=O
InChIInChI=1S/C31H35FN6O4/c1-5-7-20(6-2)21-8-9-26-23(14-21)24(19(3)39)17-36(26)18-29(40)38-16-22(32)15-27(38)30(41)33-25-10-13-37(31(25)42)28-11-12-35(4)34-28/h5-9,11-12,14,17,22,25,27H,10,13,15-16,18H2,1-4H3,(H,33,41)/t22-,25?,27+/m1/s1
InChIKeyGAVLCLMQGULNCM-GSOOEKBOSA-N
MW574.66 g/mol
LogP3.42
Rot. Bonds8

About (2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 123173760) has the molecular formula C31H35FN6O4 and a molecular weight of 574.66 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID123173760
Molecular FormulaC31H35FN6O4
Molecular Weight574.66 g/mol
Exact Mass574.27
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC=CC(=CC)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCN(c2ccn(C)n2)C1=O
InChIInChI=1S/C31H35FN6O4/c1-5-7-20(6-2)21-8-9-26-23(14-21)24(19(3)39)17-36(26)18-29(40)38-16-22(32)15-27(38)30(41)33-25-10-13-37(31(25)42)28-11-12-35(4)34-28/h5-9,11-12,14,17,22,25,27H,10,13,15-16,18H2,1-4H3,(H,33,41)/t22-,25?,27+/m1/s1
InChIKeyGAVLCLMQGULNCM-GSOOEKBOSA-N
XLogP3.42
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide
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N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 70922234
N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-[[(2R)-pyrrolidine-2-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169552007
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5-[[2-(dimethylamino)acetyl]amino]-N-[5-[2-[6-[2-(dimethylamino)ethylamino]-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 46906655
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride
CID 118711069
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide
CID 118711070
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]indole-3-carboxamide
CID 118711071
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-methylindole-3-carboxamide
CID 118711072
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide
CID 118711073

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 123173760) is (2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide is CC=CC(=CC)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCN(c2ccn(C)n2)C1=O.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is GAVLCLMQGULNCM-GSOOEKBOSA-N. The full InChI is InChI=1S/C31H35FN6O4/c1-5-7-20(6-2)21-8-9-26-23(14-21)24(19(3)39)17-36(26)18-29(40)38-16-22(32)15-27(38)30(41)33-25-10-13-37(31(25)42)28-11-12-35(4)34-28/h5-9,11-12,14,17,22,25,27H,10,13,15-16,18H2,1-4H3,(H,33,41)/t22-,25?,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 574.66 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetyl-5-hexa-2,4-dien-3-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123173760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).