(3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid

C25H21F2N3O4 — CID 90090864

IUPAC(3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C25H21F2N3O4/c1-15-23(25(33)29-20(13-22(31)32)16-7-3-2-4-8-16)30-12-6-11-21(24(30)28-15)34-14-17-18(26)9-5-10-19(17)27/h2-12,20H,13-14H2,1H3,(H,29,33)(H,31,32)/t20-/m0/s1
InChIKeyBUGWNNKHXYWOAA-FQEVSTJZSA-N
MW465.46 g/mol
LogP4.45
Rot. Bonds8

About (3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid

(3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 90090864) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is (3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID90090864
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name(3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C25H21F2N3O4/c1-15-23(25(33)29-20(13-22(31)32)16-7-3-2-4-8-16)30-12-6-11-21(24(30)28-15)34-14-17-18(26)9-5-10-19(17)27/h2-12,20H,13-14H2,1H3,(H,29,33)(H,31,32)/t20-/m0/s1
InChIKeyBUGWNNKHXYWOAA-FQEVSTJZSA-N
XLogP4.45
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 90090864) is (3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid is Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is BUGWNNKHXYWOAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-15-23(25(33)29-20(13-22(31)32)16-7-3-2-4-8-16)30-12-6-11-21(24(30)28-15)34-14-17-18(26)9-5-10-19(17)27/h2-12,20H,13-14H2,1H3,(H,29,33)(H,31,32)/t20-/m0/s1.
What are the key properties of (3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid?
(3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 465.46 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90090864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).