(2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

C34H32F5N5O5 — CID 146566949

IUPAC(2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cc(N2CCC2)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C34H32F5N5O5/c1-18-13-26(43-9-4-10-43)28(32(46)42(18)2)22-7-6-19(21-5-3-8-40-30(21)22)14-25(33(47)48)41-31(45)29-23(35)15-20(16-24(29)36)44-11-12-49-17-27(44)34(37,38)39/h3,5-8,13,15-16,25,27H,4,9-12,14,17H2,1-2H3,(H,41,45)(H,47,48)/t25-,27+/m0/s1
InChIKeyIAJINTBGIWUHAQ-AHKZPQOWSA-N
MW685.65 g/mol
LogP4.59
Rot. Bonds8

About (2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

(2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146566949) has the molecular formula C34H32F5N5O5 and a molecular weight of 685.65 g/mol. Its IUPAC name is (2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146566949
Molecular FormulaC34H32F5N5O5
Molecular Weight685.65 g/mol
Exact Mass685.23
IUPAC Name(2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cc(N2CCC2)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C34H32F5N5O5/c1-18-13-26(43-9-4-10-43)28(32(46)42(18)2)22-7-6-19(21-5-3-8-40-30(21)22)14-25(33(47)48)41-31(45)29-23(35)15-20(16-24(29)36)44-11-12-49-17-27(44)34(37,38)39/h3,5-8,13,15-16,25,27H,4,9-12,14,17H2,1-2H3,(H,41,45)(H,47,48)/t25-,27+/m0/s1
InChIKeyIAJINTBGIWUHAQ-AHKZPQOWSA-N
XLogP4.59
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.65
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146566949) is (2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is Cc1cc(N2CCC2)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C.
What is the InChIKey of (2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is IAJINTBGIWUHAQ-AHKZPQOWSA-N. The full InChI is InChI=1S/C34H32F5N5O5/c1-18-13-26(43-9-4-10-43)28(32(46)42(18)2)22-7-6-19(21-5-3-8-40-30(21)22)14-25(33(47)48)41-31(45)29-23(35)15-20(16-24(29)36)44-11-12-49-17-27(44)34(37,38)39/h3,5-8,13,15-16,25,27H,4,9-12,14,17H2,1-2H3,(H,41,45)(H,47,48)/t25-,27+/m0/s1.
What are the key properties of (2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 685.65 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-[4-(azetidin-1-yl)-1,6-dimethyl-2-oxo-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146566949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).