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

C32H30F5N5O4 — CID 146615233

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c1N(C)C
InChIInChI=1S/C32H30F5N5O4/c1-17-8-10-39-28(29(17)41(2)3)21-7-6-18(20-5-4-9-38-27(20)21)13-24(31(44)45)40-30(43)26-22(33)14-19(15-23(26)34)42-11-12-46-16-25(42)32(35,36)37/h4-10,14-15,24-25H,11-13,16H2,1-3H3,(H,40,43)(H,44,45)/t24-,25+/m0/s1
InChIKeyRWDSYAIHICNJER-LOSJGSFVSA-N
MW643.61 g/mol
LogP5.14
Rot. Bonds8

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

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146615233) has the molecular formula C32H30F5N5O4 and a molecular weight of 643.61 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146615233
Molecular FormulaC32H30F5N5O4
Molecular Weight643.61 g/mol
Exact Mass643.22
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c1N(C)C
InChIInChI=1S/C32H30F5N5O4/c1-17-8-10-39-28(29(17)41(2)3)21-7-6-18(20-5-4-9-38-27(20)21)13-24(31(44)45)40-30(43)26-22(33)14-19(15-23(26)34)42-11-12-46-16-25(42)32(35,36)37/h4-10,14-15,24-25H,11-13,16H2,1-3H3,(H,40,43)(H,44,45)/t24-,25+/m0/s1
InChIKeyRWDSYAIHICNJER-LOSJGSFVSA-N
XLogP5.14
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.61
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid (CID 146615233) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid is Cc1ccnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c1N(C)C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is RWDSYAIHICNJER-LOSJGSFVSA-N. The full InChI is InChI=1S/C32H30F5N5O4/c1-17-8-10-39-28(29(17)41(2)3)21-7-6-18(20-5-4-9-38-27(20)21)13-24(31(44)45)40-30(43)26-22(33)14-19(15-23(26)34)42-11-12-46-16-25(42)32(35,36)37/h4-10,14-15,24-25H,11-13,16H2,1-3H3,(H,40,43)(H,44,45)/t24-,25+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 643.61 g/mol, XLogP of 5.14, 8 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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-4-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).