(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

C24H20FN7O — CID 22965661

IUPAC(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
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C24H20FN7O/c25-16-3-1-15(2-4-16)22-21(14-7-9-27-10-8-14)18-5-6-20(30-23(18)32-22)31-24(33)19(26)11-17-12-28-13-29-17/h1-10,12-13,19H,11,26H2,(H,28,29)(H2,30,31,32,33)/t19-/m0/s1
InChIKeyAMUGTSBOKXJJJT-IBGZPJMESA-N
MW441.47 g/mol
LogP3.66
Rot. Bonds6

About (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

(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 (PubChem CID 22965661) has the molecular formula C24H20FN7O and a molecular weight of 441.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22965661
Molecular FormulaC24H20FN7O
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name(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
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C24H20FN7O/c25-16-3-1-15(2-4-16)22-21(14-7-9-27-10-8-14)18-5-6-20(30-23(18)32-22)31-24(33)19(26)11-17-12-28-13-29-17/h1-10,12-13,19H,11,26H2,(H,28,29)(H2,30,31,32,33)/t19-/m0/s1
InChIKeyAMUGTSBOKXJJJT-IBGZPJMESA-N
XLogP3.66
TPSA125.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2R)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methylpentanamide
CID 59084347
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
(2R)-2-amino-N-[2-(4-fluorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 156533963
2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 22965700
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-naphthalen-2-ylpropanamide
CID 688489
(2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide
CID 110837682
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
(3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one
CID 90666279
N,N-dibutyl-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 21352979
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.
What is the InChIKey of (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?
The InChIKey is AMUGTSBOKXJJJT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20FN7O/c25-16-3-1-15(2-4-16)22-21(14-7-9-27-10-8-14)18-5-6-20(30-23(18)32-22)31-24(33)19(26)11-17-12-28-13-29-17/h1-10,12-13,19H,11,26H2,(H,28,29)(H2,30,31,32,33)/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22965661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).