N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine

C22H16F4N4 — CID 175202526

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine
SMILESFc1cc(CNc2ccc3n[nH]c(C=Cc4ccccn4)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H16F4N4/c23-16-10-14(9-15(11-16)22(24,25)26)13-28-18-5-7-21-19(12-18)20(29-30-21)6-4-17-3-1-2-8-27-17/h1-12,28H,13H2,(H,29,30)
InChIKeyDNFPFLPJDNMARR-UHFFFAOYSA-N
MW412.39 g/mol
LogP5.90
Rot. Bonds5

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine (PubChem CID 175202526) has the molecular formula C22H16F4N4 and a molecular weight of 412.39 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine
PubChem CID175202526
Molecular FormulaC22H16F4N4
Molecular Weight412.39 g/mol
Exact Mass412.13
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine
SMILESFc1cc(CNc2ccc3n[nH]c(C=Cc4ccccn4)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H16F4N4/c23-16-10-14(9-15(11-16)22(24,25)26)13-28-18-5-7-21-19(12-18)20(29-30-21)6-4-17-3-1-2-8-27-17/h1-12,28H,13H2,(H,29,30)
InChIKeyDNFPFLPJDNMARR-UHFFFAOYSA-N
XLogP5.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.39
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine (CID 175202526) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine is Fc1cc(CNc2ccc3n[nH]c(C=Cc4ccccn4)c3c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine?
The InChIKey is DNFPFLPJDNMARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4/c23-16-10-14(9-15(11-16)22(24,25)26)13-28-18-5-7-21-19(12-18)20(29-30-21)6-4-17-3-1-2-8-27-17/h1-12,28H,13H2,(H,29,30).
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine has a molecular weight of 412.39 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazol-5-amine is sourced from PubChem (CID 175202526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).