tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C33H35FN4O4S — CID 118274289

IUPACtert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(C3=CCN(C(=O)OC(C)(C)C)CC3)c3c4c(ccnc42)-c2cc(F)ccc2N(C)CC3)cc1
InChIInChI=1S/C33H35FN4O4S/c1-21-6-9-24(10-7-21)43(40,41)38-30(22-13-18-37(19-14-22)32(39)42-33(2,3)4)26-15-17-36(5)28-11-8-23(34)20-27(28)25-12-16-35-31(38)29(25)26/h6-13,16,20H,14-15,17-19H2,1-5H3
InChIKeyPEDJDWVBFQLRQO-UHFFFAOYSA-N
MW602.73 g/mol
LogP6.40
Rot. Bonds3

About tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118274289) has the molecular formula C33H35FN4O4S and a molecular weight of 602.73 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118274289
Molecular FormulaC33H35FN4O4S
Molecular Weight602.73 g/mol
Exact Mass602.24
IUPAC Nametert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(C3=CCN(C(=O)OC(C)(C)C)CC3)c3c4c(ccnc42)-c2cc(F)ccc2N(C)CC3)cc1
InChIInChI=1S/C33H35FN4O4S/c1-21-6-9-24(10-7-21)43(40,41)38-30(22-13-18-37(19-14-22)32(39)42-33(2,3)4)26-15-17-36(5)28-11-8-23(34)20-27(28)25-12-16-35-31(38)29(25)26/h6-13,16,20H,14-15,17-19H2,1-5H3
InChIKeyPEDJDWVBFQLRQO-UHFFFAOYSA-N
XLogP6.40
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897275
11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene
CID 118274227
tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 118897231
tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90029970
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68996961
tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90029965
tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68877796
tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90420042
tert-butyl 4-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-4-hydroxypiperidine-1-carboxylate
CID 90412684
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CID 76707218
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118274289) is tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(S(=O)(=O)n2c(C3=CCN(C(=O)OC(C)(C)C)CC3)c3c4c(ccnc42)-c2cc(F)ccc2N(C)CC3)cc1.
What is the InChIKey of tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PEDJDWVBFQLRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4S/c1-21-6-9-24(10-7-21)43(40,41)38-30(22-13-18-37(19-14-22)32(39)42-33(2,3)4)26-15-17-36(5)28-11-8-23(34)20-27(28)25-12-16-35-31(38)29(25)26/h6-13,16,20H,14-15,17-19H2,1-5H3.
What are the key properties of tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 602.73 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118274289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).