(4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid

C23H20FN5O3 — CID 12968345

IUPAC(4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C23H20FN5O3/c24-15-3-1-14(2-4-15)21-20(13-9-11-26-12-10-13)16-5-7-18(27-22(16)29-21)28-23(32)17(25)6-8-19(30)31/h1-5,7,9-12,17H,6,8,25H2,(H,30,31)(H2,27,28,29,32)/t17-/m0/s1
InChIKeyXCCLOONUOQIYAQ-KRWDZBQOSA-N
MW433.44 g/mol
LogP3.56
Rot. Bonds7

About (4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid (PubChem CID 12968345) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is (4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid
PubChem CID12968345
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name(4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C23H20FN5O3/c24-15-3-1-14(2-4-15)21-20(13-9-11-26-12-10-13)16-5-7-18(27-22(16)29-21)28-23(32)17(25)6-8-19(30)31/h1-5,7,9-12,17H,6,8,25H2,(H,30,31)(H2,27,28,29,32)/t17-/m0/s1
InChIKeyXCCLOONUOQIYAQ-KRWDZBQOSA-N
XLogP3.56
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-amino-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-(1H-imidazol-5-yl)propanamide
CID 22965661
(2R)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methylpentanamide
CID 59084347
(2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide
CID 59067855
tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 59067873
butyl N-[(1R)-2-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxo-1-phenylethyl]carbamate
CID 70346855
2-amino-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]ethanesulfonamide
CID 22965673
4-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 64895789
2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 22965700
2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 176519407
2-(4-fluorophenyl)-N-methyl-N-phenyl-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 18175171
N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 21352979
4-amino-N-[2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]butanamide
CID 59936510

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid (CID 12968345) is (4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)O)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.
What is the InChIKey of (4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid?
The InChIKey is XCCLOONUOQIYAQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20FN5O3/c24-15-3-1-14(2-4-15)21-20(13-9-11-26-12-10-13)16-5-7-18(27-22(16)29-21)28-23(32)17(25)6-8-19(30)31/h1-5,7,9-12,17H,6,8,25H2,(H,30,31)(H2,27,28,29,32)/t17-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid has a molecular weight of 433.44 g/mol, XLogP of 3.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 12968345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).