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

C30H28F5N5O6 — CID 146583444

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCOc1cc(C)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)O)n2ccnc12
InChIInChI=1S/C30H28F5N5O6/c1-15-10-22(45-3)24(28(42)38(15)2)18-5-4-16(40-7-6-36-26(18)40)13-21(29(43)44)37-27(41)25-19(31)11-17(12-20(25)32)39-8-9-46-14-23(39)30(33,34)35/h4-7,10-12,21,23H,8-9,13-14H2,1-3H3,(H,37,41)(H,43,44)/t21-,23+/m0/s1
InChIKeyDESZKIPHDOJGJW-JTHBVZDNSA-N
MW649.57 g/mol
LogP3.49
Rot. Bonds8

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-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-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583444) has the molecular formula C30H28F5N5O6 and a molecular weight of 649.57 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-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-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583444
Molecular FormulaC30H28F5N5O6
Molecular Weight649.57 g/mol
Exact Mass649.20
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCOc1cc(C)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)O)n2ccnc12
InChIInChI=1S/C30H28F5N5O6/c1-15-10-22(45-3)24(28(42)38(15)2)18-5-4-16(40-7-6-36-26(18)40)13-21(29(43)44)37-27(41)25-19(31)11-17(12-20(25)32)39-8-9-46-14-23(39)30(33,34)35/h4-7,10-12,21,23H,8-9,13-14H2,1-3H3,(H,37,41)(H,43,44)/t21-,23+/m0/s1
InChIKeyDESZKIPHDOJGJW-JTHBVZDNSA-N
XLogP3.49
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-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-(4-methoxy-1,6-dimethyl-2-oxo-3-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-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583444) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-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-(4-methoxy-1,6-dimethyl-2-oxo-3-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-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is COc1cc(C)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)O)n2ccnc12.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is DESZKIPHDOJGJW-JTHBVZDNSA-N. The full InChI is InChI=1S/C30H28F5N5O6/c1-15-10-22(45-3)24(28(42)38(15)2)18-5-4-16(40-7-6-36-26(18)40)13-21(29(43)44)37-27(41)25-19(31)11-17(12-20(25)32)39-8-9-46-14-23(39)30(33,34)35/h4-7,10-12,21,23H,8-9,13-14H2,1-3H3,(H,37,41)(H,43,44)/t21-,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-(4-methoxy-1,6-dimethyl-2-oxo-3-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-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 649.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).