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XXHRTLLPDULJAQ-UKILVPOCSA-N

C33H28F4N6O6 — CID 146566999

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cccnc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C33H28F4N6O6/c1-17-13-19(42-11-12-49-16-25(42)33(35,36)37)15-22(34)26(17)29(44)40-23(31(46)47)14-18-7-8-24(27-20(18)5-3-9-38-27)43-30(45)21-6-4-10-39-28(21)41(2)32(43)48/h3-10,13,15,23,25H,11-12,14,16H2,1-2H3,(H,40,44)(H,46,47)/t23-,25+/m0/s1
InChIKeyXXHRTLLPDULJAQ-UKILVPOCSA-N
MW680.62 g/mol
LogP3.27
Rot. Bonds7

About XXHRTLLPDULJAQ-UKILVPOCSA-N

XXHRTLLPDULJAQ-UKILVPOCSA-N (PubChem CID 146566999) has the molecular formula C33H28F4N6O6 and a molecular weight of 680.62 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound NameXXHRTLLPDULJAQ-UKILVPOCSA-N
PubChem CID146566999
Molecular FormulaC33H28F4N6O6
Molecular Weight680.62 g/mol
Exact Mass680.20
IUPAC Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cccnc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C33H28F4N6O6/c1-17-13-19(42-11-12-49-16-25(42)33(35,36)37)15-22(34)26(17)29(44)40-23(31(46)47)14-18-7-8-24(27-20(18)5-3-9-38-27)43-30(45)21-6-4-10-39-28(21)41(2)32(43)48/h3-10,13,15,23,25H,11-12,14,16H2,1-2H3,(H,40,44)(H,46,47)/t23-,25+/m0/s1
InChIKeyXXHRTLLPDULJAQ-UKILVPOCSA-N
XLogP3.27
TPSA148.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.62
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of XXHRTLLPDULJAQ-UKILVPOCSA-N?
The IUPAC name of XXHRTLLPDULJAQ-UKILVPOCSA-N (CID 146566999) is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for XXHRTLLPDULJAQ-UKILVPOCSA-N?
The canonical SMILES for XXHRTLLPDULJAQ-UKILVPOCSA-N is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cccnc3n(C)c2=O)c2ncccc12)C(=O)O.
What is the InChIKey of XXHRTLLPDULJAQ-UKILVPOCSA-N?
The InChIKey is XXHRTLLPDULJAQ-UKILVPOCSA-N. The full InChI is InChI=1S/C33H28F4N6O6/c1-17-13-19(42-11-12-49-16-25(42)33(35,36)37)15-22(34)26(17)29(44)40-23(31(46)47)14-18-7-8-24(27-20(18)5-3-9-38-27)43-30(45)21-6-4-10-39-28(21)41(2)32(43)48/h3-10,13,15,23,25H,11-12,14,16H2,1-2H3,(H,40,44)(H,46,47)/t23-,25+/m0/s1.
What are the key properties of XXHRTLLPDULJAQ-UKILVPOCSA-N?
XXHRTLLPDULJAQ-UKILVPOCSA-N has a molecular weight of 680.62 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for XXHRTLLPDULJAQ-UKILVPOCSA-N is sourced from PubChem (CID 146566999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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