(2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid

C26H17Cl3N6O3 — CID 25065378

IUPAC(2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-n2c(-c3ccc(Cl)nc3)nc3cccnc32)cc1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H17Cl3N6O3/c27-17-12-30-13-18(28)22(17)25(36)34-20(26(37)38)10-14-3-6-16(7-4-14)35-23(15-5-8-21(29)32-11-15)33-19-2-1-9-31-24(19)35/h1-9,11-13,20H,10H2,(H,34,36)(H,37,38)/t20-/m0/s1
InChIKeyNSZWXOGQORHTQF-FQEVSTJZSA-N
MW567.82 g/mol
LogP5.26
Rot. Bonds7

About (2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid

(2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid (PubChem CID 25065378) has the molecular formula C26H17Cl3N6O3 and a molecular weight of 567.82 g/mol. Its IUPAC name is (2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
PubChem CID25065378
Molecular FormulaC26H17Cl3N6O3
Molecular Weight567.82 g/mol
Exact Mass566.04
IUPAC Name(2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-n2c(-c3ccc(Cl)nc3)nc3cccnc32)cc1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H17Cl3N6O3/c27-17-12-30-13-18(28)22(17)25(36)34-20(26(37)38)10-14-3-6-16(7-4-14)35-23(15-5-8-21(29)32-11-15)33-19-2-1-9-31-24(19)35/h1-9,11-13,20H,10H2,(H,34,36)(H,37,38)/t20-/m0/s1
InChIKeyNSZWXOGQORHTQF-FQEVSTJZSA-N
XLogP5.26
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.82
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid (CID 25065378) is (2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-n2c(-c3ccc(Cl)nc3)nc3cccnc32)cc1)C(=O)O)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?
The InChIKey is NSZWXOGQORHTQF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H17Cl3N6O3/c27-17-12-30-13-18(28)22(17)25(36)34-20(26(37)38)10-14-3-6-16(7-4-14)35-23(15-5-8-21(29)32-11-15)33-19-2-1-9-31-24(19)35/h1-9,11-13,20H,10H2,(H,34,36)(H,37,38)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?
(2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid has a molecular weight of 567.82 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 25065378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).