5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide

C28H32F2N4OS — CID 166716338

IUPAC5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide
SMILESCCCC1C=NC2=C1CC[C@H]2NC(=O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CC)s1
InChIInChI=1S/C28H32F2N4OS/c1-3-5-17-13-31-26-19(17)8-9-23(26)33-27(35)24-10-7-18(36-24)12-16-6-11-25(32-22(16)4-2)34-14-20-21(15-34)28(20,29)30/h6-7,10-11,13,17,20-21,23H,3-5,8-9,12,14-15H2,1-2H3,(H,33,35)/t17?,20?,21?,23-/m1/s1
InChIKeyVILMBABLQMIDBC-UEVSXJBYSA-N
MW510.65 g/mol
LogP5.64
Rot. Bonds8

About 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide

5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide (PubChem CID 166716338) has the molecular formula C28H32F2N4OS and a molecular weight of 510.65 g/mol. Its IUPAC name is 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide
PubChem CID166716338
Molecular FormulaC28H32F2N4OS
Molecular Weight510.65 g/mol
Exact Mass510.23
IUPAC Name5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide
SMILESCCCC1C=NC2=C1CC[C@H]2NC(=O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CC)s1
InChIInChI=1S/C28H32F2N4OS/c1-3-5-17-13-31-26-19(17)8-9-23(26)33-27(35)24-10-7-18(36-24)12-16-6-11-25(32-22(16)4-2)34-14-20-21(15-34)28(20,29)30/h6-7,10-11,13,17,20-21,23H,3-5,8-9,12,14-15H2,1-2H3,(H,33,35)/t17?,20?,21?,23-/m1/s1
InChIKeyVILMBABLQMIDBC-UEVSXJBYSA-N
XLogP5.64
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide (CID 166716338) is 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide is CCCC1C=NC2=C1CC[C@H]2NC(=O)c1ccc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CC)s1.
What is the InChIKey of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide?
The InChIKey is VILMBABLQMIDBC-UEVSXJBYSA-N. The full InChI is InChI=1S/C28H32F2N4OS/c1-3-5-17-13-31-26-19(17)8-9-23(26)33-27(35)24-10-7-18(36-24)12-16-6-11-25(32-22(16)4-2)34-14-20-21(15-34)28(20,29)30/h6-7,10-11,13,17,20-21,23H,3-5,8-9,12,14-15H2,1-2H3,(H,33,35)/t17?,20?,21?,23-/m1/s1.
What are the key properties of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide?
5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide has a molecular weight of 510.65 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-N-[(6R)-3-propyl-3,4,5,6-tetrahydrocyclopenta[b]pyrrol-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 166716338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).