N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

C40H45N11O3 — CID 159128904

IUPACN-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)N[C@@H]2CCc3c2ccnc3N)cn1.Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C24H27N7O.C16H18N4O2/c1-14-15(2-5-22(28-14)30-10-16-8-17(16)11-30)12-31-13-18(9-27-31)24(32)29-21-4-3-20-19(21)6-7-26-23(20)25;1-10-11(8-20-9-14(5-17-20)16(21)22)2-3-15(18-10)19-6-12-4-13(12)7-19/h2,5-7,9,13,16-17,21H,3-4,8,10-12H2,1H3,(H2,25,26)(H,29,32);2-3,5,9,12-13H,4,6-8H2,1H3,(H,21,22)/t16?,17?,21-;/m1./s1
InChIKeyKGPZKBNZAUBVJE-NPVOZACASA-N
MW727.87 g/mol
LogP4.27
Rot. Bonds9

About N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 159128904) has the molecular formula C40H45N11O3 and a molecular weight of 727.87 g/mol. Its IUPAC name is N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound NameN-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
PubChem CID159128904
Molecular FormulaC40H45N11O3
Molecular Weight727.87 g/mol
Exact Mass727.37
IUPAC NameN-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)N[C@@H]2CCc3c2ccnc3N)cn1.Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C24H27N7O.C16H18N4O2/c1-14-15(2-5-22(28-14)30-10-16-8-17(16)11-30)12-31-13-18(9-27-31)24(32)29-21-4-3-20-19(21)6-7-26-23(20)25;1-10-11(8-20-9-14(5-17-20)16(21)22)2-3-15(18-10)19-6-12-4-13(12)7-19/h2,5-7,9,13,16-17,21H,3-4,8,10-12H2,1H3,(H2,25,26)(H,29,32);2-3,5,9,12-13H,4,6-8H2,1H3,(H,21,22)/t16?,17?,21-;/m1./s1
InChIKeyKGPZKBNZAUBVJE-NPVOZACASA-N
XLogP4.27
TPSA173.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 159128904) is N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)N[C@@H]2CCc3c2ccnc3N)cn1.Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)cn1.
What is the InChIKey of N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is KGPZKBNZAUBVJE-NPVOZACASA-N. The full InChI is InChI=1S/C24H27N7O.C16H18N4O2/c1-14-15(2-5-22(28-14)30-10-16-8-17(16)11-30)12-31-13-18(9-27-31)24(32)29-21-4-3-20-19(21)6-7-26-23(20)25;1-10-11(8-20-9-14(5-17-20)16(21)22)2-3-15(18-10)19-6-12-4-13(12)7-19/h2,5-7,9,13,16-17,21H,3-4,8,10-12H2,1H3,(H2,25,26)(H,29,32);2-3,5,9,12-13H,4,6-8H2,1H3,(H,21,22)/t16?,17?,21-;/m1./s1.
What are the key properties of N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 727.87 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 159128904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).