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

C33H29F7N4O5 — CID 146567051

IUPAC(2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]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(N4CCOC[C@@H]4CC(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C33H29F7N4O5/c1-16-10-22(33(38,39)40)27(31(46)43(16)2)21-6-5-17(20-4-3-7-41-29(20)21)11-25(32(47)48)42-30(45)28-23(34)12-18(13-24(28)35)44-8-9-49-15-19(44)14-26(36)37/h3-7,10,12-13,19,25-26H,8-9,11,14-15H2,1-2H3,(H,42,45)(H,47,48)/t19-,25-/m0/s1
InChIKeyPZLGDMKWYSSPRF-DFBJGRDBSA-N
MW694.60 g/mol
LogP5.49
Rot. Bonds9

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

(2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146567051) has the molecular formula C33H29F7N4O5 and a molecular weight of 694.60 g/mol. Its IUPAC name is (2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146567051
Molecular FormulaC33H29F7N4O5
Molecular Weight694.60 g/mol
Exact Mass694.20
IUPAC Name(2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]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(N4CCOC[C@@H]4CC(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C33H29F7N4O5/c1-16-10-22(33(38,39)40)27(31(46)43(16)2)21-6-5-17(20-4-3-7-41-29(20)21)11-25(32(47)48)42-30(45)28-23(34)12-18(13-24(28)35)44-8-9-49-15-19(44)14-26(36)37/h3-7,10,12-13,19,25-26H,8-9,11,14-15H2,1-2H3,(H,42,45)(H,47,48)/t19-,25-/m0/s1
InChIKeyPZLGDMKWYSSPRF-DFBJGRDBSA-N
XLogP5.49
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.60
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]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-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (CID 146567051) is (2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]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-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]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(N4CCOC[C@@H]4CC(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C.
What is the InChIKey of (2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is PZLGDMKWYSSPRF-DFBJGRDBSA-N. The full InChI is InChI=1S/C33H29F7N4O5/c1-16-10-22(33(38,39)40)27(31(46)43(16)2)21-6-5-17(20-4-3-7-41-29(20)21)11-25(32(47)48)42-30(45)28-23(34)12-18(13-24(28)35)44-8-9-49-15-19(44)14-26(36)37/h3-7,10,12-13,19,25-26H,8-9,11,14-15H2,1-2H3,(H,42,45)(H,47,48)/t19-,25-/m0/s1.
What are the key properties of (2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 694.60 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3S)-3-(2,2-difluoroethyl)morpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).