N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C25H22F3N7O2 — CID 118173053

IUPACN-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(c4cccnc4)CC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C25H22F3N7O2/c26-25(27,28)22-5-1-4-21(31-22)24(37)30-18-6-7-20-17(13-18)15-35(32-20)16-23(36)34-11-9-33(10-12-34)19-3-2-8-29-14-19/h1-8,13-15H,9-12,16H2,(H,30,37)
InChIKeyPUPQBYDNUSTBLC-UHFFFAOYSA-N
MW509.49 g/mol
LogP3.45
Rot. Bonds5

About N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118173053) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118173053
Molecular FormulaC25H22F3N7O2
Molecular Weight509.49 g/mol
Exact Mass509.18
IUPAC NameN-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(c4cccnc4)CC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C25H22F3N7O2/c26-25(27,28)22-5-1-4-21(31-22)24(37)30-18-6-7-20-17(13-18)15-35(32-20)16-23(36)34-11-9-33(10-12-34)19-3-2-8-29-14-19/h1-8,13-15H,9-12,16H2,(H,30,37)
InChIKeyPUPQBYDNUSTBLC-UHFFFAOYSA-N
XLogP3.45
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 23646200
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CID 57400053
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CID 137646593
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CID 10269234
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CID 12068598
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CID 16192366
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CID 24819270
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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118173053) is N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1ccc2nn(CC(=O)N3CCN(c4cccnc4)CC3)cc2c1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is PUPQBYDNUSTBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c26-25(27,28)22-5-1-4-21(31-22)24(37)30-18-6-7-20-17(13-18)15-35(32-20)16-23(36)34-11-9-33(10-12-34)19-3-2-8-29-14-19/h1-8,13-15H,9-12,16H2,(H,30,37).
What are the key properties of N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118173053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).