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

C29H27F5N6O5 — CID 146583404

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c1C
InChIInChI=1S/C29H27F5N6O5/c1-14-15(2)38(3)27(42)24(36-14)18-5-4-16(40-7-6-35-25(18)40)12-21(28(43)44)37-26(41)23-19(30)10-17(11-20(23)31)39-8-9-45-13-22(39)29(32,33)34/h4-7,10-11,21-22H,8-9,12-13H2,1-3H3,(H,37,41)(H,43,44)/t21-,22+/m0/s1
InChIKeyAOPDMEAPMMXGFH-FCHUYYIVSA-N
MW634.56 g/mol
LogP3.18
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583404) has the molecular formula C29H27F5N6O5 and a molecular weight of 634.56 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583404
Molecular FormulaC29H27F5N6O5
Molecular Weight634.56 g/mol
Exact Mass634.20
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c1C
InChIInChI=1S/C29H27F5N6O5/c1-14-15(2)38(3)27(42)24(36-14)18-5-4-16(40-7-6-35-25(18)40)12-21(28(43)44)37-26(41)23-19(30)10-17(11-20(23)31)39-8-9-45-13-22(39)29(32,33)34/h4-7,10-11,21-22H,8-9,12-13H2,1-3H3,(H,37,41)(H,43,44)/t21-,22+/m0/s1
InChIKeyAOPDMEAPMMXGFH-FCHUYYIVSA-N
XLogP3.18
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.56
LogP ≤ 53.18
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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583404) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is Cc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c1C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is AOPDMEAPMMXGFH-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H27F5N6O5/c1-14-15(2)38(3)27(42)24(36-14)18-5-4-16(40-7-6-35-25(18)40)12-21(28(43)44)37-26(41)23-19(30)10-17(11-20(23)31)39-8-9-45-13-22(39)29(32,33)34/h4-7,10-11,21-22H,8-9,12-13H2,1-3H3,(H,37,41)(H,43,44)/t21-,22+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 634.56 g/mol, XLogP of 3.18, 7 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-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).