1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid

C44H45N9O5 — CID 146564385

IUPAC1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(Cn2cc(C(=O)N[C@@H]3CCc4nc(N)ccc43)cn2)c(Cc2cc(Cn3cc(C(=O)O)cn3)ccc2CN2CC3CC3C2=O)cc1CN1CC2CC2C1=O
InChIInChI=1S/C44H45N9O5/c1-24-8-30(21-53-22-33(14-46-53)41(54)49-39-6-5-38-35(39)4-7-40(45)48-38)28(11-29(24)18-51-20-32-13-37(32)43(51)56)10-27-9-25(16-52-23-34(15-47-52)44(57)58)2-3-26(27)17-50-19-31-12-36(31)42(50)55/h2-4,7-9,11,14-15,22-23,31-32,36-37,39H,5-6,10,12-13,16-21H2,1H3,(H2,45,48)(H,49,54)(H,57,58)/t31?,32?,36?,37?,39-/m1/s1
InChIKeyVOKCKJIGTQEBGS-ZMXLESDNSA-N
MW779.90 g/mol
LogP4.12
Rot. Bonds13

About 1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid

1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 146564385) has the molecular formula C44H45N9O5 and a molecular weight of 779.90 g/mol. Its IUPAC name is 1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID146564385
Molecular FormulaC44H45N9O5
Molecular Weight779.90 g/mol
Exact Mass779.35
IUPAC Name1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(Cn2cc(C(=O)N[C@@H]3CCc4nc(N)ccc43)cn2)c(Cc2cc(Cn3cc(C(=O)O)cn3)ccc2CN2CC3CC3C2=O)cc1CN1CC2CC2C1=O
InChIInChI=1S/C44H45N9O5/c1-24-8-30(21-53-22-33(14-46-53)41(54)49-39-6-5-38-35(39)4-7-40(45)48-38)28(11-29(24)18-51-20-32-13-37(32)43(51)56)10-27-9-25(16-52-23-34(15-47-52)44(57)58)2-3-26(27)17-50-19-31-12-36(31)42(50)55/h2-4,7-9,11,14-15,22-23,31-32,36-37,39H,5-6,10,12-13,16-21H2,1H3,(H2,45,48)(H,49,54)(H,57,58)/t31?,32?,36?,37?,39-/m1/s1
InChIKeyVOKCKJIGTQEBGS-ZMXLESDNSA-N
XLogP4.12
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.90
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid (CID 146564385) is 1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid is Cc1cc(Cn2cc(C(=O)N[C@@H]3CCc4nc(N)ccc43)cn2)c(Cc2cc(Cn3cc(C(=O)O)cn3)ccc2CN2CC3CC3C2=O)cc1CN1CC2CC2C1=O.
What is the InChIKey of 1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is VOKCKJIGTQEBGS-ZMXLESDNSA-N. The full InChI is InChI=1S/C44H45N9O5/c1-24-8-30(21-53-22-33(14-46-53)41(54)49-39-6-5-38-35(39)4-7-40(45)48-38)28(11-29(24)18-51-20-32-13-37(32)43(51)56)10-27-9-25(16-52-23-34(15-47-52)44(57)58)2-3-26(27)17-50-19-31-12-36(31)42(50)55/h2-4,7-9,11,14-15,22-23,31-32,36-37,39H,5-6,10,12-13,16-21H2,1H3,(H2,45,48)(H,49,54)(H,57,58)/t31?,32?,36?,37?,39-/m1/s1.
What are the key properties of 1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid?
1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 779.90 g/mol, XLogP of 4.12, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[2-[[4-[[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamoyl]pyrazol-1-yl]methyl]-4-methyl-5-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]-4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146564385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).