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

C33H34F3N7O3 — CID 67158692

IUPAC6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCN(C3CCCC3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33N7O.C2HF3O2/c39-31(28-10-3-5-22(34-28)20-37-13-15-38(16-14-37)23-6-1-2-7-23)35-29-17-21(18-30-26(29)19-33-36-30)24-8-4-9-27-25(24)11-12-32-27;3-2(4,5)1(6)7/h3-5,8-12,17-19,23,32H,1-2,6-7,13-16,20H2,(H,33,36)(H,35,39);(H,6,7)
InChIKeyDJFJXUULBDULHZ-UHFFFAOYSA-N
MW633.68 g/mol
LogP6.05
Rot. Bonds6

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

6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67158692) has the molecular formula C33H34F3N7O3 and a molecular weight of 633.68 g/mol. Its IUPAC name is 6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67158692
Molecular FormulaC33H34F3N7O3
Molecular Weight633.68 g/mol
Exact Mass633.27
IUPAC Name6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCN(C3CCCC3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33N7O.C2HF3O2/c39-31(28-10-3-5-22(34-28)20-37-13-15-38(16-14-37)23-6-1-2-7-23)35-29-17-21(18-30-26(29)19-33-36-30)24-8-4-9-27-25(24)11-12-32-27;3-2(4,5)1(6)7/h3-5,8-12,17-19,23,32H,1-2,6-7,13-16,20H2,(H,33,36)(H,35,39);(H,6,7)
InChIKeyDJFJXUULBDULHZ-UHFFFAOYSA-N
XLogP6.05
TPSA130.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.68
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(1H-Indol-4-yl)-1H-indazol-4-yl]-2-pyridinecarboxamide
CID 44540407
N-(2-hydroxyethyl)-4-methyl-5-[6-(trifluoromethyl)-1H-indazol-4-yl]pyridine-2-carboxamide
CID 89783069
US9951086, Example 1
CID 118172966
3-[[5-[3-Methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid
CID 134304192
1-Ethyl-3-methyl-N-[3-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]carbonyl]phenyl]-1H-pyrazole-5-carboxamide
CID 9806464
N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-2-carboxamide
CID 9911377
5-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]-1H-pyrazole-3-carboxamide
CID 9933361
2,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 9955996
5-methyl-2-prop-2-enyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 22978065
2-ethyl-5-methyl-N-[2-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 22978073
3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide
CID 22978102
N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]-1H-indole-4-carboxamide
CID 22978276

Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67158692) is 6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCN(C3CCCC3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DJFJXUULBDULHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O.C2HF3O2/c39-31(28-10-3-5-22(34-28)20-37-13-15-38(16-14-37)23-6-1-2-7-23)35-29-17-21(18-30-26(29)19-33-36-30)24-8-4-9-27-25(24)11-12-32-27;3-2(4,5)1(6)7/h3-5,8-12,17-19,23,32H,1-2,6-7,13-16,20H2,(H,33,36)(H,35,39);(H,6,7).
What are the key properties of 6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 633.68 g/mol, XLogP of 6.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyclopentylpiperazin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67158692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).