tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate

C27H31F2N7O4S — CID 59311522

IUPACtert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(NC(=O)OC(C)(C)C)nc42)SCC(C(=O)N2CCC(F)(F)C2)=C3)c1C
InChIInChI=1S/C27H31F2N7O4S/c1-14-10-30-18(15(2)20(14)39-6)11-36-21-19-17(34-36)9-16(23(37)35-8-7-27(28,29)13-35)12-41-22(19)32-24(31-21)33-25(38)40-26(3,4)5/h9-10H,7-8,11-13H2,1-6H3,(H,31,32,33,38)
InChIKeyACDHMUFYIRIICX-UHFFFAOYSA-N
MW587.65 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate

tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate (PubChem CID 59311522) has the molecular formula C27H31F2N7O4S and a molecular weight of 587.65 g/mol. Its IUPAC name is tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate
PubChem CID59311522
Molecular FormulaC27H31F2N7O4S
Molecular Weight587.65 g/mol
Exact Mass587.21
IUPAC Nametert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(NC(=O)OC(C)(C)C)nc42)SCC(C(=O)N2CCC(F)(F)C2)=C3)c1C
InChIInChI=1S/C27H31F2N7O4S/c1-14-10-30-18(15(2)20(14)39-6)11-36-21-19-17(34-36)9-16(23(37)35-8-7-27(28,29)13-35)12-41-22(19)32-24(31-21)33-25(38)40-26(3,4)5/h9-10H,7-8,11-13H2,1-6H3,(H,31,32,33,38)
InChIKeyACDHMUFYIRIICX-UHFFFAOYSA-N
XLogP4.60
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate?
The IUPAC name of tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate (CID 59311522) is tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate is COc1c(C)cnc(Cn2nc3c4c(nc(NC(=O)OC(C)(C)C)nc42)SCC(C(=O)N2CCC(F)(F)C2)=C3)c1C.
What is the InChIKey of tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate?
The InChIKey is ACDHMUFYIRIICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O4S/c1-14-10-30-18(15(2)20(14)39-6)11-36-21-19-17(34-36)9-16(23(37)35-8-7-27(28,29)13-35)12-41-22(19)32-24(31-21)33-25(38)40-26(3,4)5/h9-10H,7-8,11-13H2,1-6H3,(H,31,32,33,38).
What are the key properties of tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate?
tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate has a molecular weight of 587.65 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[11-(3,3-difluoropyrrolidine-1-carbonyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]carbamate is sourced from PubChem (CID 59311522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).