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

C33H28F5N5O6 — CID 146583555

IUPAC(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCOc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccccc12
InChIInChI=1S/C33H28F5N5O6/c1-41-24-6-4-3-5-19(24)28(48-2)26(31(41)45)20-8-7-17(43-10-9-39-29(20)43)15-23(32(46)47)40-30(44)27-21(34)13-18(14-22(27)35)42-11-12-49-16-25(42)33(36,37)38/h3-10,13-14,23,25H,11-12,15-16H2,1-2H3,(H,40,44)(H,46,47)/t23-,25-/m0/s1
InChIKeyGYHCBXYXXNMXKL-ZCYQVOJMSA-N
MW685.61 g/mol
LogP4.33
Rot. Bonds8

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

(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583555) has the molecular formula C33H28F5N5O6 and a molecular weight of 685.61 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-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-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583555
Molecular FormulaC33H28F5N5O6
Molecular Weight685.61 g/mol
Exact Mass685.20
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCOc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccccc12
InChIInChI=1S/C33H28F5N5O6/c1-41-24-6-4-3-5-19(24)28(48-2)26(31(41)45)20-8-7-17(43-10-9-39-29(20)43)15-23(32(46)47)40-30(44)27-21(34)13-18(14-22(27)35)42-11-12-49-16-25(42)33(36,37)38/h3-10,13-14,23,25H,11-12,15-16H2,1-2H3,(H,40,44)(H,46,47)/t23-,25-/m0/s1
InChIKeyGYHCBXYXXNMXKL-ZCYQVOJMSA-N
XLogP4.33
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.61
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-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-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583555) is (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-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-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-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-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is COc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccccc12.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is GYHCBXYXXNMXKL-ZCYQVOJMSA-N. The full InChI is InChI=1S/C33H28F5N5O6/c1-41-24-6-4-3-5-19(24)28(48-2)26(31(41)45)20-8-7-17(43-10-9-39-29(20)43)15-23(32(46)47)40-30(44)27-21(34)13-18(14-22(27)35)42-11-12-49-16-25(42)33(36,37)38/h3-10,13-14,23,25H,11-12,15-16H2,1-2H3,(H,40,44)(H,46,47)/t23-,25-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 685.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).