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

C30H23F8N5O4 — CID 146614405

IUPAC(2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESNc1ccc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)n1
InChIInChI=1S/C30H23F8N5O4/c31-19-11-15(43-8-9-47-13-22(43)30(36,37)38)12-20(32)24(19)27(44)41-21(28(45)46)10-14-3-4-17(25-16(14)2-1-7-40-25)26-18(29(33,34)35)5-6-23(39)42-26/h1-7,11-12,21-22H,8-10,13H2,(H2,39,42)(H,41,44)(H,45,46)/t21-,22+/m0/s1
InChIKeyLVAWIPRLWOLNSR-FCHUYYIVSA-N
MW669.53 g/mol
LogP5.37
Rot. Bonds7

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

(2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146614405) has the molecular formula C30H23F8N5O4 and a molecular weight of 669.53 g/mol. Its IUPAC name is (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146614405
Molecular FormulaC30H23F8N5O4
Molecular Weight669.53 g/mol
Exact Mass669.16
IUPAC Name(2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESNc1ccc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)n1
InChIInChI=1S/C30H23F8N5O4/c31-19-11-15(43-8-9-47-13-22(43)30(36,37)38)12-20(32)24(19)27(44)41-21(28(45)46)10-14-3-4-17(25-16(14)2-1-7-40-25)26-18(29(33,34)35)5-6-23(39)42-26/h1-7,11-12,21-22H,8-10,13H2,(H2,39,42)(H,41,44)(H,45,46)/t21-,22+/m0/s1
InChIKeyLVAWIPRLWOLNSR-FCHUYYIVSA-N
XLogP5.37
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.53
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146614405) is (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is Nc1ccc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)n1.
What is the InChIKey of (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is LVAWIPRLWOLNSR-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H23F8N5O4/c31-19-11-15(43-8-9-47-13-22(43)30(36,37)38)12-20(32)24(19)27(44)41-21(28(45)46)10-14-3-4-17(25-16(14)2-1-7-40-25)26-18(29(33,34)35)5-6-23(39)42-26/h1-7,11-12,21-22H,8-10,13H2,(H2,39,42)(H,41,44)(H,45,46)/t21-,22+/m0/s1.
What are the key properties of (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 669.53 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146614405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).