(2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C27H35FN4O3 — CID 171559273

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2c1cc(Cc1ccc(F)cc1)c(=O)n2C)C1CCCCC1
InChIInChI=1S/C27H35FN4O3/c1-17(29-2)25(33)30-24(19-7-5-4-6-8-19)27(35)32-14-13-22-23(32)16-20(26(34)31(22)3)15-18-9-11-21(28)12-10-18/h9-12,16-17,19,24,29H,4-8,13-15H2,1-3H3,(H,30,33)/t17-,24-/m0/s1
InChIKeyGVAUTEQHOXIAJI-XDHUDOTRSA-N
MW482.60 g/mol
LogP2.68
Rot. Bonds7

About (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 171559273) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID171559273
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2c1cc(Cc1ccc(F)cc1)c(=O)n2C)C1CCCCC1
InChIInChI=1S/C27H35FN4O3/c1-17(29-2)25(33)30-24(19-7-5-4-6-8-19)27(35)32-14-13-22-23(32)16-20(26(34)31(22)3)15-18-9-11-21(28)12-10-18/h9-12,16-17,19,24,29H,4-8,13-15H2,1-3H3,(H,30,33)/t17-,24-/m0/s1
InChIKeyGVAUTEQHOXIAJI-XDHUDOTRSA-N
XLogP2.68
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-1-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 176586281
(2S)-N-[(1R)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 176586240
(2S)-N-[(2S)-3-cyclopropyl-1-[6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 176586260
N-[2-(3,3a,4,5-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 67407234
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluoro-N-methylanilino)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857541
(2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-7-[2-(4-fluorophenyl)ethyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
CID 67347876
N-[1-cyclohexyl-2-[2-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25066773
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(4-fluorophenoxy)-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 67606944
(2R)-N-[(1S)-2-[(3aR,7aS)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11525646
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide
CID 57401193
(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 143960887
N-[1-cyclohexyl-2-[2-[5-(4-fluorophenyl)-3,4-dihydroquinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;molecular hydrogen
CID 143657078

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 171559273) is (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2c1cc(Cc1ccc(F)cc1)c(=O)n2C)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is GVAUTEQHOXIAJI-XDHUDOTRSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-17(29-2)25(33)30-24(19-7-5-4-6-8-19)27(35)32-14-13-22-23(32)16-20(26(34)31(22)3)15-18-9-11-21(28)12-10-18/h9-12,16-17,19,24,29H,4-8,13-15H2,1-3H3,(H,30,33)/t17-,24-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 482.60 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[6-[(4-fluorophenyl)methyl]-4-methyl-5-oxo-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 171559273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).