N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate

C39H45ClN8O6 — CID 159261874

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate
SMILESC.C.COC(=O)c1ccnc(CO)c1.COC(=O)c1ccncc1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cn2ncc3cc(Cl)ccc32)c1
InChIInChI=1S/C22H21ClN6O.C8H9NO3.C7H7NO2.2CH4/c1-13-7-21(24)28-14(2)19(13)11-26-22(30)15-5-6-25-18(9-15)12-29-20-4-3-17(23)8-16(20)10-27-29;1-12-8(11)6-2-3-9-7(4-6)5-10;1-10-7(9)6-2-4-8-5-3-6;;/h3-10H,11-12H2,1-2H3,(H2,24,28)(H,26,30);2-4,10H,5H2,1H3;2-5H,1H3;2*1H4
InChIKeyKWPOQIJWGHDJPP-UHFFFAOYSA-N
MW757.29 g/mol
LogP6.16
Rot. Bonds8

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate (PubChem CID 159261874) has the molecular formula C39H45ClN8O6 and a molecular weight of 757.29 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate
PubChem CID159261874
Molecular FormulaC39H45ClN8O6
Molecular Weight757.29 g/mol
Exact Mass756.32
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate
SMILESC.C.COC(=O)c1ccnc(CO)c1.COC(=O)c1ccncc1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cn2ncc3cc(Cl)ccc32)c1
InChIInChI=1S/C22H21ClN6O.C8H9NO3.C7H7NO2.2CH4/c1-13-7-21(24)28-14(2)19(13)11-26-22(30)15-5-6-25-18(9-15)12-29-20-4-3-17(23)8-16(20)10-27-29;1-12-8(11)6-2-3-9-7(4-6)5-10;1-10-7(9)6-2-4-8-5-3-6;;/h3-10H,11-12H2,1-2H3,(H2,24,28)(H,26,30);2-4,10H,5H2,1H3;2-5H,1H3;2*1H4
InChIKeyKWPOQIJWGHDJPP-UHFFFAOYSA-N
XLogP6.16
TPSA197.33 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.29
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate (CID 159261874) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate is C.C.COC(=O)c1ccnc(CO)c1.COC(=O)c1ccncc1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cn2ncc3cc(Cl)ccc32)c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate?
The InChIKey is KWPOQIJWGHDJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O.C8H9NO3.C7H7NO2.2CH4/c1-13-7-21(24)28-14(2)19(13)11-26-22(30)15-5-6-25-18(9-15)12-29-20-4-3-17(23)8-16(20)10-27-29;1-12-8(11)6-2-3-9-7(4-6)5-10;1-10-7(9)6-2-4-8-5-3-6;;/h3-10H,11-12H2,1-2H3,(H2,24,28)(H,26,30);2-4,10H,5H2,1H3;2-5H,1H3;2*1H4.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate has a molecular weight of 757.29 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxamide;methane;methyl 2-(hydroxymethyl)pyridine-4-carboxylate;methyl pyridine-4-carboxylate is sourced from PubChem (CID 159261874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).