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

C28H22F8N6O4 — CID 146583420

IUPAC(2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-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)n3ccnc23)n1
InChIInChI=1S/C28H22F8N6O4/c29-17-9-14(41-7-8-46-12-20(41)28(34,35)36)10-18(30)22(17)25(43)39-19(26(44)45)11-13-1-2-15(24-38-5-6-42(13)24)23-16(27(31,32)33)3-4-21(37)40-23/h1-6,9-10,19-20H,7-8,11-12H2,(H2,37,40)(H,39,43)(H,44,45)/t19-,20+/m0/s1
InChIKeyMYASAKSOMGVHNH-VQTJNVASSA-N
MW658.51 g/mol
LogP4.47
Rot. Bonds7

About (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-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]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146583420) has the molecular formula C28H22F8N6O4 and a molecular weight of 658.51 g/mol. Its IUPAC name is (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-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]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146583420
Molecular FormulaC28H22F8N6O4
Molecular Weight658.51 g/mol
Exact Mass658.16
IUPAC Name(2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-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)n3ccnc23)n1
InChIInChI=1S/C28H22F8N6O4/c29-17-9-14(41-7-8-46-12-20(41)28(34,35)36)10-18(30)22(17)25(43)39-19(26(44)45)11-13-1-2-15(24-38-5-6-42(13)24)23-16(27(31,32)33)3-4-21(37)40-23/h1-6,9-10,19-20H,7-8,11-12H2,(H2,37,40)(H,39,43)(H,44,45)/t19-,20+/m0/s1
InChIKeyMYASAKSOMGVHNH-VQTJNVASSA-N
XLogP4.47
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.51
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-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]imidazo[1,2-a]pyridin-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]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146583420) is (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-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]imidazo[1,2-a]pyridin-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]imidazo[1,2-a]pyridin-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)n3ccnc23)n1.
What is the InChIKey of (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is MYASAKSOMGVHNH-VQTJNVASSA-N. The full InChI is InChI=1S/C28H22F8N6O4/c29-17-9-14(41-7-8-46-12-20(41)28(34,35)36)10-18(30)22(17)25(43)39-19(26(44)45)11-13-1-2-15(24-38-5-6-42(13)24)23-16(27(31,32)33)3-4-21(37)40-23/h1-6,9-10,19-20H,7-8,11-12H2,(H2,37,40)(H,39,43)(H,44,45)/t19-,20+/m0/s1.
What are the key properties of (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-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]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 658.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146583420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).