(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid

C31H26F8N4O4 — CID 146615254

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)cc(OC)c3C(F)(F)F)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C31H26F8N4O4/c1-4-23(30(34,35)36)42-16-12-19(32)24(20(33)13-16)28(44)43-21(29(45)46)11-15-7-8-18(26-17(15)6-5-9-40-26)27-25(31(37,38)39)22(47-3)10-14(2)41-27/h5-10,12-13,21,23,42H,4,11H2,1-3H3,(H,43,44)(H,45,46)/t21-,23+/m0/s1
InChIKeyKBTLPWULXRJFDN-JTHBVZDNSA-N
MW670.56 g/mol
LogP7.09
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146615254) has the molecular formula C31H26F8N4O4 and a molecular weight of 670.56 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146615254
Molecular FormulaC31H26F8N4O4
Molecular Weight670.56 g/mol
Exact Mass670.18
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)cc(OC)c3C(F)(F)F)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C31H26F8N4O4/c1-4-23(30(34,35)36)42-16-12-19(32)24(20(33)13-16)28(44)43-21(29(45)46)11-15-7-8-18(26-17(15)6-5-9-40-26)27-25(31(37,38)39)22(47-3)10-14(2)41-27/h5-10,12-13,21,23,42H,4,11H2,1-3H3,(H,43,44)(H,45,46)/t21-,23+/m0/s1
InChIKeyKBTLPWULXRJFDN-JTHBVZDNSA-N
XLogP7.09
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.56
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-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-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (CID 146615254) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)cc(OC)c3C(F)(F)F)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is KBTLPWULXRJFDN-JTHBVZDNSA-N. The full InChI is InChI=1S/C31H26F8N4O4/c1-4-23(30(34,35)36)42-16-12-19(32)24(20(33)13-16)28(44)43-21(29(45)46)11-15-7-8-18(26-17(15)6-5-9-40-26)27-25(31(37,38)39)22(47-3)10-14(2)41-27/h5-10,12-13,21,23,42H,4,11H2,1-3H3,(H,43,44)(H,45,46)/t21-,23+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 670.56 g/mol, XLogP of 7.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).