(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one

C30H28ClF2N5O4 — CID 158335258

IUPAC(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)C[C@@H](CO)c2cccc(Cl)c2F)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C30H28ClF2N5O4/c1-17(40)24-13-37(26-6-5-20(9-23(24)26)36-21-10-34-16-35-11-21)14-29(42)38-12-19(32)8-27(38)28(41)7-18(15-39)22-3-2-4-25(31)30(22)33/h2-6,9-11,13,16,18-19,27,36,39H,7-8,12,14-15H2,1H3/t18-,19+,27-/m0/s1
InChIKeyJESUWBHLKLIESQ-CUMRGQLISA-N
MW596.03 g/mol
LogP4.84
Rot. Bonds10

About (3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one

(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one (PubChem CID 158335258) has the molecular formula C30H28ClF2N5O4 and a molecular weight of 596.03 g/mol. Its IUPAC name is (3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one
PubChem CID158335258
Molecular FormulaC30H28ClF2N5O4
Molecular Weight596.03 g/mol
Exact Mass595.18
IUPAC Name(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)C[C@@H](CO)c2cccc(Cl)c2F)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C30H28ClF2N5O4/c1-17(40)24-13-37(26-6-5-20(9-23(24)26)36-21-10-34-16-35-11-21)14-29(42)38-12-19(32)8-27(38)28(41)7-18(15-39)22-3-2-4-25(31)30(22)33/h2-6,9-11,13,16,18-19,27,36,39H,7-8,12,14-15H2,1H3/t18-,19+,27-/m0/s1
InChIKeyJESUWBHLKLIESQ-CUMRGQLISA-N
XLogP4.84
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.03
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68283494
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidine-2-carboxamide
CID 68283665
3-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-(2-hydroxyethyl)indole-1-carboxamide
CID 68283836
(2S,4R)-1-[2-(3-Acetyl-pyrrolo[2,3-b]pyridin-1-yl)-acetyl]-4-fluoro-4-methyl-pyrrolidine-2-carboxylic acid [(S)-1-(3-chloro-2-fluoro-phenyl)-2-hydroxy-ethyl]-amide
CID 71042601
2-[3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl]acetic acid
CID 71042606
(1R,3S,5R)-2-[2-(3-Acetyl-pyrrolo[2,3-b]pyridin-1-yl)-acetyl]-2-aza-bicyclo[3.1.0]hexane-3-carboxylic acid [(S)-1-(3-chloro-2-fluoro-phenyl)-2-hydroxy-ethyl]-amide
CID 86673874
N-(3-Acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-5-yl)-3,3-difluoropiperidine-1-carboxamide
CID 118322333
N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 118322363
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322406
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322417
(2S,4R)-1-(2-(3-Acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-((R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322508
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(6-chloropyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322517

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one?
The IUPAC name of (3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one (CID 158335258) is (3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one.
What is the SMILES notation for (3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one?
The canonical SMILES for (3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)C[C@@H](CO)c2cccc(Cl)c2F)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one?
The InChIKey is JESUWBHLKLIESQ-CUMRGQLISA-N. The full InChI is InChI=1S/C30H28ClF2N5O4/c1-17(40)24-13-37(26-6-5-20(9-23(24)26)36-21-10-34-16-35-11-21)14-29(42)38-12-19(32)8-27(38)28(41)7-18(15-39)22-3-2-4-25(31)30(22)33/h2-6,9-11,13,16,18-19,27,36,39H,7-8,12,14-15H2,1H3/t18-,19+,27-/m0/s1.
What are the key properties of (3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one?
(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one has a molecular weight of 596.03 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one is sourced from PubChem (CID 158335258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).