[(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate

C24H23ClF2N4O4 — CID 130301599

IUPAC[(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
SMILESCC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@@H]2OC(=O)NCc2cccc(Cl)c2F)c2ncccc12
InChIInChI=1S/C24H23ClF2N4O4/c1-14(32)17-11-30(22-16(17)6-4-8-28-22)12-19(33)31-13-24(2,27)9-20(31)35-23(34)29-10-15-5-3-7-18(25)21(15)26/h3-8,11,20H,9-10,12-13H2,1-2H3,(H,29,34)/t20-,24+/m0/s1
InChIKeyMRDWPFRBVZJJKL-GBXCKJPGSA-N
MW504.92 g/mol
LogP4.24
Rot. Bonds6

About [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate

[(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate (PubChem CID 130301599) has the molecular formula C24H23ClF2N4O4 and a molecular weight of 504.92 g/mol. Its IUPAC name is [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
PubChem CID130301599
Molecular FormulaC24H23ClF2N4O4
Molecular Weight504.92 g/mol
Exact Mass504.14
IUPAC Name[(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
SMILESCC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@@H]2OC(=O)NCc2cccc(Cl)c2F)c2ncccc12
InChIInChI=1S/C24H23ClF2N4O4/c1-14(32)17-11-30(22-16(17)6-4-8-28-22)12-19(33)31-13-24(2,27)9-20(31)35-23(34)29-10-15-5-3-7-18(25)21(15)26/h3-8,11,20H,9-10,12-13H2,1-2H3,(H,29,34)/t20-,24+/m0/s1
InChIKeyMRDWPFRBVZJJKL-GBXCKJPGSA-N
XLogP4.24
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.92
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 130301709
[(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
CID 130301737
[(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 130301778
3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 160936089
3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 71009647
(2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide
CID 130322969
(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid
CID 141341383
(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322522
1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 123358984
(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
CID 163614805
cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
CID 118330309
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
The IUPAC name of [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate (CID 130301599) is [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate is CC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@@H]2OC(=O)NCc2cccc(Cl)c2F)c2ncccc12.
What is the InChIKey of [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
The InChIKey is MRDWPFRBVZJJKL-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H23ClF2N4O4/c1-14(32)17-11-30(22-16(17)6-4-8-28-22)12-19(33)31-13-24(2,27)9-20(31)35-23(34)29-10-15-5-3-7-18(25)21(15)26/h3-8,11,20H,9-10,12-13H2,1-2H3,(H,29,34)/t20-,24+/m0/s1.
What are the key properties of [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
[(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate has a molecular weight of 504.92 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 130301599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).