tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C29H36F2N4O3S2 — CID 126577270

About tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 126577270) has the molecular formula C29H36F2N4O3S2 and a molecular weight of 590.76 g/mol. Its IUPAC name is tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 126577270
• Molecular Formula: C29H36F2N4O3S2
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.22
• IUPAC Name: tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(CC(F)F)C3)sc2c1CCCCC2
• InChI: InChI=1S/C29H36F2N4O3S2/c1-29(2,3)38-27(36)24-19-9-5-4-6-10-21(19)39-25(24)33-28(37)32-15-20-18-11-14-34(17-23(30)31)16-22(18)40-26(20)35-12-7-8-13-35/h7-8,12-13,23H,4-6,9-11,14-17H2,1-3H3,(H2,32,33,37)
• InChIKey: YOZCNZCIKZZBPJ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 126577270) is tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(CC(F)F)C3)sc2c1CCCCC2.

What is the InChIKey of tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is YOZCNZCIKZZBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4O3S2/c1-29(2,3)38-27(36)24-19-9-5-4-6-10-21(19)39-25(24)33-28(37)32-15-20-18-11-14-34(17-23(30)31)16-22(18)40-26(20)35-12-7-8-13-35/h7-8,12-13,23H,4-6,9-11,14-17H2,1-3H3,(H2,32,33,37).

What are the key properties of tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 590.76 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-(2,2-difluoroethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 126577270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).