(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid

C32H29F5N6O4 — CID 146615020

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid
SMILESCN1CCc2nc(-c3ccc(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)ncc2C1
InChIInChI=1S/C32H29F5N6O4/c1-42-8-6-24-18(15-42)14-39-29(40-24)21-5-4-17(20-3-2-7-38-28(20)21)11-25(31(45)46)41-30(44)27-22(33)12-19(13-23(27)34)43-9-10-47-16-26(43)32(35,36)37/h2-5,7,12-14,25-26H,6,8-11,15-16H2,1H3,(H,41,44)(H,45,46)/t25-,26+/m0/s1
InChIKeyWARYFGHEDIPRFC-IZZNHLLZSA-N
MW656.61 g/mol
LogP4.15
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid (PubChem CID 146615020) has the molecular formula C32H29F5N6O4 and a molecular weight of 656.61 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)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-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid
PubChem CID146615020
Molecular FormulaC32H29F5N6O4
Molecular Weight656.61 g/mol
Exact Mass656.22
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid
SMILESCN1CCc2nc(-c3ccc(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)ncc2C1
InChIInChI=1S/C32H29F5N6O4/c1-42-8-6-24-18(15-42)14-39-29(40-24)21-5-4-17(20-3-2-7-38-28(20)21)11-25(31(45)46)41-30(44)27-22(33)12-19(13-23(27)34)43-9-10-47-16-26(43)32(35,36)37/h2-5,7,12-14,25-26H,6,8-11,15-16H2,1H3,(H,41,44)(H,45,46)/t25-,26+/m0/s1
InChIKeyWARYFGHEDIPRFC-IZZNHLLZSA-N
XLogP4.15
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.61
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)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-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)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-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid (CID 146615020) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)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-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)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-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid is CN1CCc2nc(-c3ccc(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)ncc2C1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid?
The InChIKey is WARYFGHEDIPRFC-IZZNHLLZSA-N. The full InChI is InChI=1S/C32H29F5N6O4/c1-42-8-6-24-18(15-42)14-39-29(40-24)21-5-4-17(20-3-2-7-38-28(20)21)11-25(31(45)46)41-30(44)27-22(33)12-19(13-23(27)34)43-9-10-47-16-26(43)32(35,36)37/h2-5,7,12-14,25-26H,6,8-11,15-16H2,1H3,(H,41,44)(H,45,46)/t25-,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-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid has a molecular weight of 656.61 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).