3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide

C29H41N7O3S — CID 166753477

IUPAC3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide
SMILESCn1cnc2c1CC[C@H]2NC(=O)c1cc(Cc2ccc(N3CC4CC4C3)nc2CO)nn1COCCS(C)(C)C
InChIInChI=1S/C29H41N7O3S/c1-34-17-30-28-23(6-7-25(28)34)32-29(38)26-13-22(33-36(26)18-39-9-10-40(2,3)4)12-19-5-8-27(31-24(19)16-37)35-14-20-11-21(20)15-35/h5,8,13,17,20-21,23,37H,6-7,9-12,14-16,18H2,1-4H3,(H,32,38)/t20?,21?,23-/m1/s1
InChIKeyWISLYVTUFAJEMA-YDPRHXJPSA-N
MW567.76 g/mol
LogP2.64
Rot. Bonds11

About 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide

3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide (PubChem CID 166753477) has the molecular formula C29H41N7O3S and a molecular weight of 567.76 g/mol. Its IUPAC name is 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide
PubChem CID166753477
Molecular FormulaC29H41N7O3S
Molecular Weight567.76 g/mol
Exact Mass567.30
IUPAC Name3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide
SMILESCn1cnc2c1CC[C@H]2NC(=O)c1cc(Cc2ccc(N3CC4CC4C3)nc2CO)nn1COCCS(C)(C)C
InChIInChI=1S/C29H41N7O3S/c1-34-17-30-28-23(6-7-25(28)34)32-29(38)26-13-22(33-36(26)18-39-9-10-40(2,3)4)12-19-5-8-27(31-24(19)16-37)35-14-20-11-21(20)15-35/h5,8,13,17,20-21,23,37H,6-7,9-12,14-16,18H2,1-4H3,(H,32,38)/t20?,21?,23-/m1/s1
InChIKeyWISLYVTUFAJEMA-YDPRHXJPSA-N
XLogP2.64
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.76
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide?
The IUPAC name of 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide (CID 166753477) is 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide is Cn1cnc2c1CC[C@H]2NC(=O)c1cc(Cc2ccc(N3CC4CC4C3)nc2CO)nn1COCCS(C)(C)C.
What is the InChIKey of 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide?
The InChIKey is WISLYVTUFAJEMA-YDPRHXJPSA-N. The full InChI is InChI=1S/C29H41N7O3S/c1-34-17-30-28-23(6-7-25(28)34)32-29(38)26-13-22(33-36(26)18-39-9-10-40(2,3)4)12-19-5-8-27(31-24(19)16-37)35-14-20-11-21(20)15-35/h5,8,13,17,20-21,23,37H,6-7,9-12,14-16,18H2,1-4H3,(H,32,38)/t20?,21?,23-/m1/s1.
What are the key properties of 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide?
3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide has a molecular weight of 567.76 g/mol, XLogP of 2.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 166753477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).