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

C29H28F3N5O4 — CID 118235599

IUPAC(1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCc1nc2cc(F)c(-c3cnc(N4C[C@H]5CC[C@@H](C4)C5C(=O)O)nc3)cn2c1Cc1ccccc1OC(F)F
InChIInChI=1S/C29H28F3N5O4/c1-40-15-22-23(8-16-4-2-3-5-24(16)41-28(31)32)37-14-20(21(30)9-25(37)35-22)19-10-33-29(34-11-19)36-12-17-6-7-18(13-36)26(17)27(38)39/h2-5,9-11,14,17-18,26,28H,6-8,12-13,15H2,1H3,(H,38,39)/t17-,18+,26?
InChIKeyZRWGLVFEIYJOJM-PQJFKPCWSA-N
MW567.57 g/mol
LogP4.82
Rot. Bonds9

About (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)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-(methoxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 118235599) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)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-(methoxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID118235599
Molecular FormulaC29H28F3N5O4
Molecular Weight567.57 g/mol
Exact Mass567.21
IUPAC Name(1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCc1nc2cc(F)c(-c3cnc(N4C[C@H]5CC[C@@H](C4)C5C(=O)O)nc3)cn2c1Cc1ccccc1OC(F)F
InChIInChI=1S/C29H28F3N5O4/c1-40-15-22-23(8-16-4-2-3-5-24(16)41-28(31)32)37-14-20(21(30)9-25(37)35-22)19-10-33-29(34-11-19)36-12-17-6-7-18(13-36)26(17)27(38)39/h2-5,9-11,14,17-18,26,28H,6-8,12-13,15H2,1H3,(H,38,39)/t17-,18+,26?
InChIKeyZRWGLVFEIYJOJM-PQJFKPCWSA-N
XLogP4.82
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 118235599) is (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is COCc1nc2cc(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-(methoxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is ZRWGLVFEIYJOJM-PQJFKPCWSA-N. The full InChI is InChI=1S/C29H28F3N5O4/c1-40-15-22-23(8-16-4-2-3-5-24(16)41-28(31)32)37-14-20(21(30)9-25(37)35-22)19-10-33-29(34-11-19)36-12-17-6-7-18(13-36)26(17)27(38)39/h2-5,9-11,14,17-18,26,28H,6-8,12-13,15H2,1H3,(H,38,39)/t17-,18+,26?.
What are the key properties of (1R,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)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-(methoxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 567.57 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 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-(methoxymethyl)imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 118235599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).