(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid

C32H26F5N5O5 — CID 146583395

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)cc2ccccc21
InChIInChI=1S/C32H26F5N5O5/c1-40-25-5-3-2-4-17(25)12-21(30(40)44)20-7-6-18(42-9-8-38-28(20)42)15-24(31(45)46)39-29(43)27-22(33)13-19(14-23(27)34)41-10-11-47-16-26(41)32(35,36)37/h2-9,12-14,24,26H,10-11,15-16H2,1H3,(H,39,43)(H,45,46)/t24-,26+/m0/s1
InChIKeySIXCFGMVXBIGSV-AZGAKELHSA-N
MW655.58 g/mol
LogP4.32
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583395) has the molecular formula C32H26F5N5O5 and a molecular weight of 655.58 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583395
Molecular FormulaC32H26F5N5O5
Molecular Weight655.58 g/mol
Exact Mass655.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)cc2ccccc21
InChIInChI=1S/C32H26F5N5O5/c1-40-25-5-3-2-4-17(25)12-21(30(40)44)20-7-6-18(42-9-8-38-28(20)42)15-24(31(45)46)39-29(43)27-22(33)13-19(14-23(27)34)41-10-11-47-16-26(41)32(35,36)37/h2-9,12-14,24,26H,10-11,15-16H2,1H3,(H,39,43)(H,45,46)/t24-,26+/m0/s1
InChIKeySIXCFGMVXBIGSV-AZGAKELHSA-N
XLogP4.32
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.58
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid with MolForge

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Related Compounds

Camlipixant
CID 76955630
2-[[1-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid
CID 10600770
N-[4-methyl-3-[8-[(3R)-3-methylmorpholin-4-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 90442621
US10087188, Example 191
CID 121455541
US10087188, Example 176
CID 121455545
US10087188, Example 193
CID 121455584
US10087188, Example 200
CID 121455591
US10087188, Example 206
CID 121455618
US10087188, Example 134
CID 121455755
US10087188, Example 179
CID 121455756
US10087188, Example 202
CID 132241892
2-[[4-[(2,4-Diaminopteridin-6-yl)methyl-methylamino]-3-(trifluoromethyl)benzoyl]amino]pentanedioic acid
CID 286483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583395) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is Cn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)cc2ccccc21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is SIXCFGMVXBIGSV-AZGAKELHSA-N. The full InChI is InChI=1S/C32H26F5N5O5/c1-40-25-5-3-2-4-17(25)12-21(30(40)44)20-7-6-18(42-9-8-38-28(20)42)15-24(31(45)46)39-29(43)27-22(33)13-19(14-23(27)34)41-10-11-47-16-26(41)32(35,36)37/h2-9,12-14,24,26H,10-11,15-16H2,1H3,(H,39,43)(H,45,46)/t24-,26+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 655.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).