4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide

C29H29F5N4O5 — CID 166170188

IUPAC4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C29H29F5N4O5/c1-13(2)8-21(38-29(42)22-10-15-16(30)4-3-5-19(15)36-22)28(41)37-20(9-14-6-7-35-27(14)40)23(39)12-43-26-24(33)17(31)11-18(32)25(26)34/h3-5,10-11,13-14,20-21,36H,6-9,12H2,1-2H3,(H,35,40)(H,37,41)(H,38,42)/t14-,20-,21-/m0/s1
InChIKeyRRGLPSIZLFTCOX-WVFSVQOHSA-N
MW608.56 g/mol
LogP3.67
Rot. Bonds12

About 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide

4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 166170188) has the molecular formula C29H29F5N4O5 and a molecular weight of 608.56 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
PubChem CID166170188
Molecular FormulaC29H29F5N4O5
Molecular Weight608.56 g/mol
Exact Mass608.21
IUPAC Name4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C29H29F5N4O5/c1-13(2)8-21(38-29(42)22-10-15-16(30)4-3-5-19(15)36-22)28(41)37-20(9-14-6-7-35-27(14)40)23(39)12-43-26-24(33)17(31)11-18(32)25(26)34/h3-5,10-11,13-14,20-21,36H,6-9,12H2,1-2H3,(H,35,40)(H,37,41)(H,38,42)/t14-,20-,21-/m0/s1
InChIKeyRRGLPSIZLFTCOX-WVFSVQOHSA-N
XLogP3.67
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.56
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide (CID 166170188) is 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is RRGLPSIZLFTCOX-WVFSVQOHSA-N. The full InChI is InChI=1S/C29H29F5N4O5/c1-13(2)8-21(38-29(42)22-10-15-16(30)4-3-5-19(15)36-22)28(41)37-20(9-14-6-7-35-27(14)40)23(39)12-43-26-24(33)17(31)11-18(32)25(26)34/h3-5,10-11,13-14,20-21,36H,6-9,12H2,1-2H3,(H,35,40)(H,37,41)(H,38,42)/t14-,20-,21-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?
4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 608.56 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166170188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).