2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid

C29H34F2N4O6 — CID 175549255

IUPAC2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1cc(-c2cnc3cc(OCC4CCN(C(=O)O)C4C(C)(C)C)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIInChI=1S/C29H34F2N4O6/c1-29(2,3)25-16(7-9-35(25)28(37)38)15-40-19-8-10-34-20(14-32-23(34)13-19)17-11-21(39-4)24(22(12-17)41-27(30)31)26(36)33-18-5-6-18/h8,10-14,16,18,25,27H,5-7,9,15H2,1-4H3,(H,33,36)(H,37,38)
InChIKeyXSJBJIWSRFZCCD-UHFFFAOYSA-N
MW572.61 g/mol
LogP5.30
Rot. Bonds9

About 2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid

2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 175549255) has the molecular formula C29H34F2N4O6 and a molecular weight of 572.61 g/mol. Its IUPAC name is 2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID175549255
Molecular FormulaC29H34F2N4O6
Molecular Weight572.61 g/mol
Exact Mass572.24
IUPAC Name2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1cc(-c2cnc3cc(OCC4CCN(C(=O)O)C4C(C)(C)C)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIInChI=1S/C29H34F2N4O6/c1-29(2,3)25-16(7-9-35(25)28(37)38)15-40-19-8-10-34-20(14-32-23(34)13-19)17-11-21(39-4)24(22(12-17)41-27(30)31)26(36)33-18-5-6-18/h8,10-14,16,18,25,27H,5-7,9,15H2,1-4H3,(H,33,36)(H,37,38)
InChIKeyXSJBJIWSRFZCCD-UHFFFAOYSA-N
XLogP5.30
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-(difluoromethoxy)-4-[7-(2,2-dimethylpropoxy)imidazo[1,2-a]pyridin-3-yl]-6-methoxybenzamide
CID 146275278
N-cyclopropyl-2-(difluoromethoxy)-4-[7-[(1-ethylpiperidin-2-yl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxybenzamide
CID 146273382
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)benzamide
CID 146275227
N-cyclopropyl-2-(difluoromethoxy)-4-[7-(2-hydroxyethoxy)imidazo[1,2-a]pyridin-3-yl]-6-methoxybenzamide
CID 146273347
4-[7-(2-aminoethoxy)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-(difluoromethoxy)-6-methoxybenzamide
CID 146273253
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-[7-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]benzamide
CID 146273462
4-[7-[[(3R,4S)-1-benzyl-4-hydroxypiperidin-3-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-(difluoromethoxy)-6-methoxybenzamide
CID 155797827
N-cyclopropyl-2-(difluoromethoxy)-4-[7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxybenzamide
CID 146273517
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-[7-[(1-prop-2-ynylpiperidin-2-yl)methoxy]imidazo[1,2-a]pyridin-3-yl]benzamide
CID 146275396
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-[7-(2-methyl-2-morpholin-4-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 146273341
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 146273484
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-[7-(1-morpholin-4-ylpropan-2-yloxy)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 146273385

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid (CID 175549255) is 2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid is COc1cc(-c2cnc3cc(OCC4CCN(C(=O)O)C4C(C)(C)C)ccn23)cc(OC(F)F)c1C(=O)NC1CC1.
What is the InChIKey of 2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XSJBJIWSRFZCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O6/c1-29(2,3)25-16(7-9-35(25)28(37)38)15-40-19-8-10-34-20(14-32-23(34)13-19)17-11-21(39-4)24(22(12-17)41-27(30)31)26(36)33-18-5-6-18/h8,10-14,16,18,25,27H,5-7,9,15H2,1-4H3,(H,33,36)(H,37,38).
What are the key properties of 2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 572.61 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175549255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).