(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid

C30H25F8N5O4 — CID 146583636

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCc1cc(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)n3ccnc23)nc1C
InChIInChI=1S/C30H25F8N5O4/c1-14-9-19(29(33,34)35)25(40-15(14)2)18-4-3-16(43-6-5-39-26(18)43)12-22(28(45)46)41-27(44)24-20(31)10-17(11-21(24)32)42-7-8-47-13-23(42)30(36,37)38/h3-6,9-11,22-23H,7-8,12-13H2,1-2H3,(H,41,44)(H,45,46)/t22-,23+/m0/s1
InChIKeyUISBJQFQROUBHG-XZOQPEGZSA-N
MW671.55 g/mol
LogP5.50
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583636) has the molecular formula C30H25F8N5O4 and a molecular weight of 671.55 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583636
Molecular FormulaC30H25F8N5O4
Molecular Weight671.55 g/mol
Exact Mass671.18
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCc1cc(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)n3ccnc23)nc1C
InChIInChI=1S/C30H25F8N5O4/c1-14-9-19(29(33,34)35)25(40-15(14)2)18-4-3-16(43-6-5-39-26(18)43)12-22(28(45)46)41-27(44)24-20(31)10-17(11-21(24)32)42-7-8-47-13-23(42)30(36,37)38/h3-6,9-11,22-23H,7-8,12-13H2,1-2H3,(H,41,44)(H,45,46)/t22-,23+/m0/s1
InChIKeyUISBJQFQROUBHG-XZOQPEGZSA-N
XLogP5.50
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.55
LogP ≤ 55.50
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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583636) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is Cc1cc(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)n3ccnc23)nc1C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is UISBJQFQROUBHG-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H25F8N5O4/c1-14-9-19(29(33,34)35)25(40-15(14)2)18-4-3-16(43-6-5-39-26(18)43)12-22(28(45)46)41-27(44)24-20(31)10-17(11-21(24)32)42-7-8-47-13-23(42)30(36,37)38/h3-6,9-11,22-23H,7-8,12-13H2,1-2H3,(H,41,44)(H,45,46)/t22-,23+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 671.55 g/mol, XLogP of 5.50, 7 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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).