N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C23H20F3N5 — CID 10180634

IUPACN-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc2c(c(Nc3n[nH]c4ccccc34)n1)CCCCC2
InChIInChI=1S/C23H20F3N5/c24-23(25,26)17-11-6-4-8-14(17)20-27-18-12-3-1-2-9-15(18)21(28-20)29-22-16-10-5-7-13-19(16)30-31-22/h4-8,10-11,13H,1-3,9,12H2,(H2,27,28,29,30,31)
InChIKeyYIPAEGFURZQMLZ-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.05
Rot. Bonds3

About N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 10180634) has the molecular formula C23H20F3N5 and a molecular weight of 423.44 g/mol. Its IUPAC name is N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID10180634
Molecular FormulaC23H20F3N5
Molecular Weight423.44 g/mol
Exact Mass423.17
IUPAC NameN-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc2c(c(Nc3n[nH]c4ccccc34)n1)CCCCC2
InChIInChI=1S/C23H20F3N5/c24-23(25,26)17-11-6-4-8-14(17)20-27-18-12-3-1-2-9-15(18)21(28-20)29-22-16-10-5-7-13-19(16)30-31-22/h4-8,10-11,13H,1-3,9,12H2,(H2,27,28,29,30,31)
InChIKeyYIPAEGFURZQMLZ-UHFFFAOYSA-N
XLogP6.05
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 10180634) is N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is FC(F)(F)c1ccccc1-c1nc2c(c(Nc3n[nH]c4ccccc34)n1)CCCCC2.
What is the InChIKey of N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is YIPAEGFURZQMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5/c24-23(25,26)17-11-6-4-8-14(17)20-27-18-12-3-1-2-9-15(18)21(28-20)29-22-16-10-5-7-13-19(16)30-31-22/h4-8,10-11,13H,1-3,9,12H2,(H2,27,28,29,30,31).
What are the key properties of N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 423.44 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 10180634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).