N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine

C24H23F3N6 — CID 20626488

IUPACN-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
SMILESCN1CCC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C24H23F3N6/c1-33-12-10-15(11-13-33)20-14-21(30-23-17-7-3-5-9-19(17)31-32-23)29-22(28-20)16-6-2-4-8-18(16)24(25,26)27/h2-9,14-15H,10-13H2,1H3,(H2,28,29,30,31,32)
InChIKeyFQGGKEKJWVHBKV-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.59
Rot. Bonds4

About N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine

N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (PubChem CID 20626488) has the molecular formula C24H23F3N6 and a molecular weight of 452.48 g/mol. Its IUPAC name is N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.

Molecular Properties

Compound NameN-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
PubChem CID20626488
Molecular FormulaC24H23F3N6
Molecular Weight452.48 g/mol
Exact Mass452.19
IUPAC NameN-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
SMILESCN1CCC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C24H23F3N6/c1-33-12-10-15(11-13-33)20-14-21(30-23-17-7-3-5-9-19(17)31-32-23)29-22(28-20)16-6-2-4-8-18(16)24(25,26)27/h2-9,14-15H,10-13H2,1H3,(H2,28,29,30,31,32)
InChIKeyFQGGKEKJWVHBKV-UHFFFAOYSA-N
XLogP5.59
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The IUPAC name of N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (CID 20626488) is N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.
What is the SMILES notation for N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The canonical SMILES for N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine is CN1CCC(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1.
What is the InChIKey of N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The InChIKey is FQGGKEKJWVHBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6/c1-33-12-10-15(11-13-33)20-14-21(30-23-17-7-3-5-9-19(17)31-32-23)29-22(28-20)16-6-2-4-8-18(16)24(25,26)27/h2-9,14-15H,10-13H2,1H3,(H2,28,29,30,31,32).
What are the key properties of N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine has a molecular weight of 452.48 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine is sourced from PubChem (CID 20626488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).