1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide

C22H24F2N8O — CID 156825880

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide
SMILESCc1[nH]nc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C(F)F)nn1
InChIInChI=1S/C22H24F2N8O/c1-11-15-3-4-16(20(15)29-27-11)25-22(33)17-10-32(30-28-17)9-12-2-5-18(26-19(12)21(23)24)31-7-13-6-14(13)8-31/h2,5,10,13-14,16,21H,3-4,6-9H2,1H3,(H,25,33)(H,27,29)/t13?,14?,16-/m1/s1
InChIKeyDSPFRZWZBJTFQK-ZBCRRDGASA-N
MW454.49 g/mol
LogP2.56
Rot. Bonds6

About 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide (PubChem CID 156825880) has the molecular formula C22H24F2N8O and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide
PubChem CID156825880
Molecular FormulaC22H24F2N8O
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide
SMILESCc1[nH]nc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C(F)F)nn1
InChIInChI=1S/C22H24F2N8O/c1-11-15-3-4-16(20(15)29-27-11)25-22(33)17-10-32(30-28-17)9-12-2-5-18(26-19(12)21(23)24)31-7-13-6-14(13)8-31/h2,5,10,13-14,16,21H,3-4,6-9H2,1H3,(H,25,33)(H,27,29)/t13?,14?,16-/m1/s1
InChIKeyDSPFRZWZBJTFQK-ZBCRRDGASA-N
XLogP2.56
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide (CID 156825880) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide is Cc1[nH]nc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C(F)F)nn1.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide?
The InChIKey is DSPFRZWZBJTFQK-ZBCRRDGASA-N. The full InChI is InChI=1S/C22H24F2N8O/c1-11-15-3-4-16(20(15)29-27-11)25-22(33)17-10-32(30-28-17)9-12-2-5-18(26-19(12)21(23)24)31-7-13-6-14(13)8-31/h2,5,10,13-14,16,21H,3-4,6-9H2,1H3,(H,25,33)(H,27,29)/t13?,14?,16-/m1/s1.
What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide?
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]triazole-4-carboxamide is sourced from PubChem (CID 156825880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).