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

C34H28F8N4O5 — CID 146614990

IUPAC(2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCn1c(C2CC2)cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c1=O
InChIInChI=1S/C34H28F8N4O5/c1-45-25(16-4-5-16)14-21(33(37,38)39)27(31(45)48)20-7-6-17(19-3-2-8-43-29(19)20)11-24(32(49)50)44-30(47)28-22(35)12-18(13-23(28)36)46-9-10-51-15-26(46)34(40,41)42/h2-3,6-8,12-14,16,24,26H,4-5,9-11,15H2,1H3,(H,44,47)(H,49,50)/t24-,26+/m0/s1
InChIKeyOXTVWLCYIRKKDO-AZGAKELHSA-N
MW724.61 g/mol
LogP5.97
Rot. Bonds8

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

(2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146614990) has the molecular formula C34H28F8N4O5 and a molecular weight of 724.61 g/mol. Its IUPAC name is (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-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-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146614990
Molecular FormulaC34H28F8N4O5
Molecular Weight724.61 g/mol
Exact Mass724.19
IUPAC Name(2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCn1c(C2CC2)cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c1=O
InChIInChI=1S/C34H28F8N4O5/c1-45-25(16-4-5-16)14-21(33(37,38)39)27(31(45)48)20-7-6-17(19-3-2-8-43-29(19)20)11-24(32(49)50)44-30(47)28-22(35)12-18(13-23(28)36)46-9-10-51-15-26(46)34(40,41)42/h2-3,6-8,12-14,16,24,26H,4-5,9-11,15H2,1H3,(H,44,47)(H,49,50)/t24-,26+/m0/s1
InChIKeyOXTVWLCYIRKKDO-AZGAKELHSA-N
XLogP5.97
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.61
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-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-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-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-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146614990) is (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-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-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-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-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is Cn1c(C2CC2)cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c1=O.
What is the InChIKey of (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is OXTVWLCYIRKKDO-AZGAKELHSA-N. The full InChI is InChI=1S/C34H28F8N4O5/c1-45-25(16-4-5-16)14-21(33(37,38)39)27(31(45)48)20-7-6-17(19-3-2-8-43-29(19)20)11-24(32(49)50)44-30(47)28-22(35)12-18(13-23(28)36)46-9-10-51-15-26(46)34(40,41)42/h2-3,6-8,12-14,16,24,26H,4-5,9-11,15H2,1H3,(H,44,47)(H,49,50)/t24-,26+/m0/s1.
What are the key properties of (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-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 724.61 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-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 146614990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).