tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate

C28H31F3N4O6 — CID 146273335

IUPACtert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1cc(-c2cnc3cc(C(O)C4(F)CN(C(=O)OC(C)(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIInChI=1S/C28H31F3N4O6/c1-27(2,3)41-26(38)34-13-28(31,14-34)23(36)15-7-8-35-18(12-32-21(35)11-15)16-9-19(39-4)22(20(10-16)40-25(29)30)24(37)33-17-5-6-17/h7-12,17,23,25,36H,5-6,13-14H2,1-4H3,(H,33,37)
InChIKeyFAWNAHIJXQUJBA-UHFFFAOYSA-N
MW576.57 g/mol
LogP4.50
Rot. Bonds8

About tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 146273335) has the molecular formula C28H31F3N4O6 and a molecular weight of 576.57 g/mol. Its IUPAC name is tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate
PubChem CID146273335
Molecular FormulaC28H31F3N4O6
Molecular Weight576.57 g/mol
Exact Mass576.22
IUPAC Nametert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1cc(-c2cnc3cc(C(O)C4(F)CN(C(=O)OC(C)(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIInChI=1S/C28H31F3N4O6/c1-27(2,3)41-26(38)34-13-28(31,14-34)23(36)15-7-8-35-18(12-32-21(35)11-15)16-9-19(39-4)22(20(10-16)40-25(29)30)24(37)33-17-5-6-17/h7-12,17,23,25,36H,5-6,13-14H2,1-4H3,(H,33,37)
InChIKeyFAWNAHIJXQUJBA-UHFFFAOYSA-N
XLogP4.50
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate (CID 146273335) is tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate is COc1cc(-c2cnc3cc(C(O)C4(F)CN(C(=O)OC(C)(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1.
What is the InChIKey of tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is FAWNAHIJXQUJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O6/c1-27(2,3)41-26(38)34-13-28(31,14-34)23(36)15-7-8-35-18(12-32-21(35)11-15)16-9-19(39-4)22(20(10-16)40-25(29)30)24(37)33-17-5-6-17/h7-12,17,23,25,36H,5-6,13-14H2,1-4H3,(H,33,37).
What are the key properties of tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 576.57 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 146273335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).