N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C33H36F3N7O3 — CID 67158866

IUPACN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(CC)N1CCN(Cc2cccc(C(=O)Nc3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H35N7O.C2HF3O2/c1-3-23(4-2)38-15-13-37(14-16-38)20-22-7-5-10-28(34-22)31(39)35-29-17-21(18-30-26(29)19-33-36-30)24-8-6-9-27-25(24)11-12-32-27;3-2(4,5)1(6)7/h5-12,17-19,23,32H,3-4,13-16,20H2,1-2H3,(H,33,36)(H,35,39);(H,6,7)
InChIKeyMRUCBWQQDKGKDN-UHFFFAOYSA-N
MW635.69 g/mol
LogP6.30
Rot. Bonds8

About N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67158866) has the molecular formula C33H36F3N7O3 and a molecular weight of 635.69 g/mol. Its IUPAC name is N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67158866
Molecular FormulaC33H36F3N7O3
Molecular Weight635.69 g/mol
Exact Mass635.28
IUPAC NameN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(CC)N1CCN(Cc2cccc(C(=O)Nc3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H35N7O.C2HF3O2/c1-3-23(4-2)38-15-13-37(14-16-38)20-22-7-5-10-28(34-22)31(39)35-29-17-21(18-30-26(29)19-33-36-30)24-8-6-9-27-25(24)11-12-32-27;3-2(4,5)1(6)7/h5-12,17-19,23,32H,3-4,13-16,20H2,1-2H3,(H,33,36)(H,35,39);(H,6,7)
InChIKeyMRUCBWQQDKGKDN-UHFFFAOYSA-N
XLogP6.30
TPSA130.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid 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-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67158866) is N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CCC(CC)N1CCN(Cc2cccc(C(=O)Nc3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MRUCBWQQDKGKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O.C2HF3O2/c1-3-23(4-2)38-15-13-37(14-16-38)20-22-7-5-10-28(34-22)31(39)35-29-17-21(18-30-26(29)19-33-36-30)24-8-6-9-27-25(24)11-12-32-27;3-2(4,5)1(6)7/h5-12,17-19,23,32H,3-4,13-16,20H2,1-2H3,(H,33,36)(H,35,39);(H,6,7).
What are the key properties of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 635.69 g/mol, XLogP of 6.30, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-pentan-3-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67158866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).