(1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C28H26F3N5O3 — CID 118235505

IUPAC(1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1nc2cc(F)c(-c3cnc(N4C[C@H]5CC[C@@H](C4)C5C(=O)O)nc3)cn2c1Cc1ccccc1OC(F)F
InChIInChI=1S/C28H26F3N5O3/c1-15-22(8-16-4-2-3-5-23(16)39-27(30)31)36-14-20(21(29)9-24(36)34-15)19-10-32-28(33-11-19)35-12-17-6-7-18(13-35)25(17)26(37)38/h2-5,9-11,14,17-18,25,27H,6-8,12-13H2,1H3,(H,37,38)/t17-,18+,25?
InChIKeyASFXUMRZXLJNPK-OXUKXLDXSA-N
MW537.54 g/mol
LogP4.98
Rot. Bonds7

About (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

(1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 118235505) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID118235505
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC Name(1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1nc2cc(F)c(-c3cnc(N4C[C@H]5CC[C@@H](C4)C5C(=O)O)nc3)cn2c1Cc1ccccc1OC(F)F
InChIInChI=1S/C28H26F3N5O3/c1-15-22(8-16-4-2-3-5-23(16)39-27(30)31)36-14-20(21(29)9-24(36)34-15)19-10-32-28(33-11-19)35-12-17-6-7-18(13-35)25(17)26(37)38/h2-5,9-11,14,17-18,25,27H,6-8,12-13H2,1H3,(H,37,38)/t17-,18+,25?
InChIKeyASFXUMRZXLJNPK-OXUKXLDXSA-N
XLogP4.98
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

US10214546, Example 33
CID 121464748
US10214546, Example 34
CID 121464749
3-[4-[[2-(2,4-Difluorophenyl)imidazo[1,2-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 156021515
1-[2-Oxo-2-[8-[[4-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]piperidine-4-carboxylic acid
CID 68357596
6-[6-(4-Methylpiperazin-1-yl)-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazine
CID 155520043
1-Cyclopentanecarbonyl-4-{[2-(3-methoxyphenyl)-6-phenylimidazo[1,2-A]pyridin-3-YL]methyl}piperazine
CID 51066877
[2-(4-Methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]acetic acid
CID 24256674
1-Cyclopentanecarbonyl-4-{[2-(3-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-A]pyridin-3-YL]methyl}piperazine
CID 83274681
4-{8-Amino-1-[3-(2,6-difluoro-benzyloxy)-phenyl]-imidazo[1,5-a]pyrazin-3-yl}-cyclohexanecarboxylic acid
CID 11271536
4-{8-Amino-1-[3-(2,6-difluoro-benzyloxy)-phenyl]-imidazo[1,5-a]pyrazin-3-yl}-cyclohexanecarboxylic acid methyl ester
CID 11431851
4-[8-(2,4-Difluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxylic acid
CID 57639526
4-[8-(2-Fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxylic acid
CID 57639592

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 118235505) is (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1nc2cc(F)c(-c3cnc(N4C[C@H]5CC[C@@H](C4)C5C(=O)O)nc3)cn2c1Cc1ccccc1OC(F)F.
What is the InChIKey of (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is ASFXUMRZXLJNPK-OXUKXLDXSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-15-22(8-16-4-2-3-5-23(16)39-27(30)31)36-14-20(21(29)9-24(36)34-15)19-10-32-28(33-11-19)35-12-17-6-7-18(13-35)25(17)26(37)38/h2-5,9-11,14,17-18,25,27H,6-8,12-13H2,1H3,(H,37,38)/t17-,18+,25?.
What are the key properties of (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 537.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 118235505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).