tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate

C34H42F2N6O5S — CID 146372705

IUPACtert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate
SMILESCc1cnc2c(c1)S(O)(O)N(Cc1cc(C(c3ccn4c(C(F)F)nnc4c3C)C(C)(C)C(=O)OC(C)(C)C)ncc1C)CC1(CC1)O2
InChIInChI=1S/C34H42F2N6O5S/c1-19-13-25-30(38-15-19)46-34(10-11-34)18-41(48(25,44)45)17-22-14-24(37-16-20(22)2)26(33(7,8)31(43)47-32(4,5)6)23-9-12-42-28(21(23)3)39-40-29(42)27(35)36/h9,12-16,26-27,44-45H,10-11,17-18H2,1-8H3
InChIKeyHPWPEFHCKFWWEJ-UHFFFAOYSA-N
MW684.81 g/mol
LogP7.33
Rot. Bonds7

About tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate

tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate (PubChem CID 146372705) has the molecular formula C34H42F2N6O5S and a molecular weight of 684.81 g/mol. Its IUPAC name is tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate
PubChem CID146372705
Molecular FormulaC34H42F2N6O5S
Molecular Weight684.81 g/mol
Exact Mass684.29
IUPAC Nametert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate
SMILESCc1cnc2c(c1)S(O)(O)N(Cc1cc(C(c3ccn4c(C(F)F)nnc4c3C)C(C)(C)C(=O)OC(C)(C)C)ncc1C)CC1(CC1)O2
InChIInChI=1S/C34H42F2N6O5S/c1-19-13-25-30(38-15-19)46-34(10-11-34)18-41(48(25,44)45)17-22-14-24(37-16-20(22)2)26(33(7,8)31(43)47-32(4,5)6)23-9-12-42-28(21(23)3)39-40-29(42)27(35)36/h9,12-16,26-27,44-45H,10-11,17-18H2,1-8H3
InChIKeyHPWPEFHCKFWWEJ-UHFFFAOYSA-N
XLogP7.33
TPSA135.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.81
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate (CID 146372705) is tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate is Cc1cnc2c(c1)S(O)(O)N(Cc1cc(C(c3ccn4c(C(F)F)nnc4c3C)C(C)(C)C(=O)OC(C)(C)C)ncc1C)CC1(CC1)O2.
What is the InChIKey of tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate?
The InChIKey is HPWPEFHCKFWWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2N6O5S/c1-19-13-25-30(38-15-19)46-34(10-11-34)18-41(48(25,44)45)17-22-14-24(37-16-20(22)2)26(33(7,8)31(43)47-32(4,5)6)23-9-12-42-28(21(23)3)39-40-29(42)27(35)36/h9,12-16,26-27,44-45H,10-11,17-18H2,1-8H3.
What are the key properties of tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate?
tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate has a molecular weight of 684.81 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 146372705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).