1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

C39H41F4N11O3 — CID 161227139

IUPAC1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)N[C@H]2CCc3c2n[nH]c3C)cn1.Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C23H25F2N7O.C16H16F2N4O2/c1-12-14(3-6-20(27-12)31-10-17-18(11-31)23(17,24)25)8-32-9-15(7-26-32)22(33)28-19-5-4-16-13(2)29-30-21(16)19;1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18/h3,6-7,9,17-19H,4-5,8,10-11H2,1-2H3,(H,28,33)(H,29,30);2-4,6,12-13H,5,7-8H2,1H3,(H,23,24)/t17?,18?,19-;/m0./s1
InChIKeyUYGVKMVFBBFSDK-POAWQLQASA-N
MW787.82 g/mol
LogP4.82
Rot. Bonds9

About 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 161227139) has the molecular formula C39H41F4N11O3 and a molecular weight of 787.82 g/mol. Its IUPAC name is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
PubChem CID161227139
Molecular FormulaC39H41F4N11O3
Molecular Weight787.82 g/mol
Exact Mass787.33
IUPAC Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)N[C@H]2CCc3c2n[nH]c3C)cn1.Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C23H25F2N7O.C16H16F2N4O2/c1-12-14(3-6-20(27-12)31-10-17-18(11-31)23(17,24)25)8-32-9-15(7-26-32)22(33)28-19-5-4-16-13(2)29-30-21(16)19;1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18/h3,6-7,9,17-19H,4-5,8,10-11H2,1-2H3,(H,28,33)(H,29,30);2-4,6,12-13H,5,7-8H2,1H3,(H,23,24)/t17?,18?,19-;/m0./s1
InChIKeyUYGVKMVFBBFSDK-POAWQLQASA-N
XLogP4.82
TPSA162.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.82
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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]pyrazole-4-carboxamide
CID 156825891
1-[[6-(6,6-difluoro-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]pyrazole-4-carboxamide
CID 156825914
US10695334, Example 5
CID 146371882
US10695334, Example 18
CID 146392289
US10695334, Example 14
CID 146392295
US10695334, Example 1
CID 146371840
US10695334, Example 3
CID 146371879
US10695334, Example 47
CID 146371955
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridin-3-yl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide
CID 146371855
1-[[6-[(1S,5R)-6-(fluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide
CID 146371947
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)pyrazole-4-carboxamide
CID 146400816
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methyl-N-(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)pyrazole-4-carboxamide
CID 153404036

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 161227139) is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)N[C@H]2CCc3c2n[nH]c3C)cn1.Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is UYGVKMVFBBFSDK-POAWQLQASA-N. The full InChI is InChI=1S/C23H25F2N7O.C16H16F2N4O2/c1-12-14(3-6-20(27-12)31-10-17-18(11-31)23(17,24)25)8-32-9-15(7-26-32)22(33)28-19-5-4-16-13(2)29-30-21(16)19;1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18/h3,6-7,9,17-19H,4-5,8,10-11H2,1-2H3,(H,28,33)(H,29,30);2-4,6,12-13H,5,7-8H2,1H3,(H,23,24)/t17?,18?,19-;/m0./s1.
What are the key properties of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 787.82 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-N-[(6S)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 161227139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).