(2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

C32H27F5N4O5 — CID 146614753

IUPAC(2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4C[C@H]5C[C@@H]4CO5)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C32H27F5N4O5/c1-15-8-22(32(35,36)37)26(30(43)40(15)2)21-6-5-16(20-4-3-7-38-28(20)21)9-25(31(44)45)39-29(42)27-23(33)11-17(12-24(27)34)41-13-19-10-18(41)14-46-19/h3-8,11-12,18-19,25H,9-10,13-14H2,1-2H3,(H,39,42)(H,44,45)/t18-,19-,25+/m1/s1
InChIKeyNQIAVYVHPQZJPR-RRQZXNHTSA-N
MW642.58 g/mol
LogP4.61
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146614753) has the molecular formula C32H27F5N4O5 and a molecular weight of 642.58 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146614753
Molecular FormulaC32H27F5N4O5
Molecular Weight642.58 g/mol
Exact Mass642.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4C[C@H]5C[C@@H]4CO5)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C32H27F5N4O5/c1-15-8-22(32(35,36)37)26(30(43)40(15)2)21-6-5-16(20-4-3-7-38-28(20)21)9-25(31(44)45)39-29(42)27-23(33)11-17(12-24(27)34)41-13-19-10-18(41)14-46-19/h3-8,11-12,18-19,25H,9-10,13-14H2,1-2H3,(H,39,42)(H,44,45)/t18-,19-,25+/m1/s1
InChIKeyNQIAVYVHPQZJPR-RRQZXNHTSA-N
XLogP4.61
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-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-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (CID 146614753) is (2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4C[C@H]5C[C@@H]4CO5)cc3F)C(=O)O)c3cccnc23)c(=O)n1C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is NQIAVYVHPQZJPR-RRQZXNHTSA-N. The full InChI is InChI=1S/C32H27F5N4O5/c1-15-8-22(32(35,36)37)26(30(43)40(15)2)21-6-5-16(20-4-3-7-38-28(20)21)9-25(31(44)45)39-29(42)27-23(33)11-17(12-24(27)34)41-13-19-10-18(41)14-46-19/h3-8,11-12,18-19,25H,9-10,13-14H2,1-2H3,(H,39,42)(H,44,45)/t18-,19-,25+/m1/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 642.58 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).