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

C30H25ClF7N5O5 — CID 146583435

IUPAC(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-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)cc3Cl)C(=O)O)n3ccnc23)c(=O)n1C
InChIInChI=1S/C30H25ClF7N5O5/c1-14-9-18(29(33,34)35)23(27(45)41(14)2)17-4-3-15(43-6-5-39-25(17)43)12-21(28(46)47)40-26(44)24-19(31)10-16(11-20(24)32)42-7-8-48-13-22(42)30(36,37)38/h3-6,9-11,21-22H,7-8,12-13H2,1-2H3,(H,40,44)(H,46,47)/t21-,22+/m0/s1
InChIKeyZXHBSAJFHAQKKP-FCHUYYIVSA-N
MW704.00 g/mol
LogP5.01
Rot. Bonds7

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

(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583435) has the molecular formula C30H25ClF7N5O5 and a molecular weight of 704.00 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583435
Molecular FormulaC30H25ClF7N5O5
Molecular Weight704.00 g/mol
Exact Mass703.14
IUPAC Name(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-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)cc3Cl)C(=O)O)n3ccnc23)c(=O)n1C
InChIInChI=1S/C30H25ClF7N5O5/c1-14-9-18(29(33,34)35)23(27(45)41(14)2)17-4-3-15(43-6-5-39-25(17)43)12-21(28(46)47)40-26(44)24-19(31)10-16(11-20(24)32)42-7-8-48-13-22(42)30(36,37)38/h3-6,9-11,21-22H,7-8,12-13H2,1-2H3,(H,40,44)(H,46,47)/t21-,22+/m0/s1
InChIKeyZXHBSAJFHAQKKP-FCHUYYIVSA-N
XLogP5.01
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.00
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-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-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583435) is (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-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)cc3Cl)C(=O)O)n3ccnc23)c(=O)n1C.
What is the InChIKey of (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is ZXHBSAJFHAQKKP-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H25ClF7N5O5/c1-14-9-18(29(33,34)35)23(27(45)41(14)2)17-4-3-15(43-6-5-39-25(17)43)12-21(28(46)47)40-26(44)24-19(31)10-16(11-20(24)32)42-7-8-48-13-22(42)30(36,37)38/h3-6,9-11,21-22H,7-8,12-13H2,1-2H3,(H,40,44)(H,46,47)/t21-,22+/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 704.00 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).