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

C28H26F3N5O4 — CID 118235430

IUPAC(1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3cn4c(Cc5ccccc5OC(F)F)c(CO)nc4cc3F)cn1)C2
InChIInChI=1S/C28H26F3N5O4/c29-20-8-24-34-21(14-37)22(7-15-3-1-2-4-23(15)40-27(30)31)36(24)13-19(20)18-9-32-28(33-10-18)35-11-16-5-6-17(12-35)25(16)26(38)39/h1-4,8-10,13,16-17,25,27,37H,5-7,11-12,14H2,(H,38,39)/t16-,17+,25?
InChIKeyBKOOABMWAKEFKU-BXQQJGBQSA-N
MW553.54 g/mol
LogP4.16
Rot. Bonds8

About (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(hydroxymethyl)imidazo[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-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 118235430) has the molecular formula C28H26F3N5O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(hydroxymethyl)imidazo[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-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID118235430
Molecular FormulaC28H26F3N5O4
Molecular Weight553.54 g/mol
Exact Mass553.19
IUPAC Name(1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3cn4c(Cc5ccccc5OC(F)F)c(CO)nc4cc3F)cn1)C2
InChIInChI=1S/C28H26F3N5O4/c29-20-8-24-34-21(14-37)22(7-15-3-1-2-4-23(15)40-27(30)31)36(24)13-19(20)18-9-32-28(33-10-18)35-11-16-5-6-17(12-35)25(16)26(38)39/h1-4,8-10,13,16-17,25,27,37H,5-7,11-12,14H2,(H,38,39)/t16-,17+,25?
InChIKeyBKOOABMWAKEFKU-BXQQJGBQSA-N
XLogP4.16
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(hydroxymethyl)imidazo[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-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 118235430) is (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(hydroxymethyl)imidazo[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-(hydroxymethyl)imidazo[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-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3cn4c(Cc5ccccc5OC(F)F)c(CO)nc4cc3F)cn1)C2.
What is the InChIKey of (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is BKOOABMWAKEFKU-BXQQJGBQSA-N. The full InChI is InChI=1S/C28H26F3N5O4/c29-20-8-24-34-21(14-37)22(7-15-3-1-2-4-23(15)40-27(30)31)36(24)13-19(20)18-9-32-28(33-10-18)35-11-16-5-6-17(12-35)25(16)26(38)39/h1-4,8-10,13,16-17,25,27,37H,5-7,11-12,14H2,(H,38,39)/t16-,17+,25?.
What are the key properties of (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(hydroxymethyl)imidazo[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-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 553.54 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 118235430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).