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

C32H30F5N5O4 — CID 146614439

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-5-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(N(C)C)c1
InChIInChI=1S/C32H30F5N5O4/c1-17-11-25(41(2)3)29(39-15-17)21-7-6-18(20-5-4-8-38-28(20)21)12-24(31(44)45)40-30(43)27-22(33)13-19(14-23(27)34)42-9-10-46-16-26(42)32(35,36)37/h4-8,11,13-15,24,26H,9-10,12,16H2,1-3H3,(H,40,43)(H,44,45)/t24-,26+/m0/s1
InChIKeyYZCPMPWTZYPTSI-AZGAKELHSA-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)-5-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)-5-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146614439) 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)-5-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)-5-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146614439
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)-5-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(N(C)C)c1
InChIInChI=1S/C32H30F5N5O4/c1-17-11-25(41(2)3)29(39-15-17)21-7-6-18(20-5-4-8-38-28(20)21)12-24(31(44)45)40-30(43)27-22(33)13-19(14-23(27)34)42-9-10-46-16-26(42)32(35,36)37/h4-8,11,13-15,24,26H,9-10,12,16H2,1-3H3,(H,40,43)(H,44,45)/t24-,26+/m0/s1
InChIKeyYZCPMPWTZYPTSI-AZGAKELHSA-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)-5-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)-5-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)-5-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid (CID 146614439) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-5-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)-5-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)-5-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid is Cc1cnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(N(C)C)c1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(dimethylamino)-5-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is YZCPMPWTZYPTSI-AZGAKELHSA-N. The full InChI is InChI=1S/C32H30F5N5O4/c1-17-11-25(41(2)3)29(39-15-17)21-7-6-18(20-5-4-8-38-28(20)21)12-24(31(44)45)40-30(43)27-22(33)13-19(14-23(27)34)42-9-10-46-16-26(42)32(35,36)37/h4-8,11,13-15,24,26H,9-10,12,16H2,1-3H3,(H,40,43)(H,44,45)/t24-,26+/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)-5-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)-5-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)-5-methyl-2-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).