2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol

C19H20F3N5O2 — CID 171783144

IUPAC2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
SMILESCn1ncc2c(N[C@@H]3CCCC[C@H]3O)nnc(-c3ccc(C(F)(F)F)cc3O)c21
InChIInChI=1S/C19H20F3N5O2/c1-27-17-12(9-23-27)18(24-13-4-2-3-5-14(13)28)26-25-16(17)11-7-6-10(8-15(11)29)19(20,21)22/h6-9,13-14,28-29H,2-5H2,1H3,(H,24,26)/t13-,14-/m1/s1
InChIKeyFCKZXOJFAPLOEY-ZIAGYGMSSA-N
MW407.40 g/mol
LogP3.47
Rot. Bonds3

About 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol

2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol (PubChem CID 171783144) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
PubChem CID171783144
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
SMILESCn1ncc2c(N[C@@H]3CCCC[C@H]3O)nnc(-c3ccc(C(F)(F)F)cc3O)c21
InChIInChI=1S/C19H20F3N5O2/c1-27-17-12(9-23-27)18(24-13-4-2-3-5-14(13)28)26-25-16(17)11-7-6-10(8-15(11)29)19(20,21)22/h6-9,13-14,28-29H,2-5H2,1H3,(H,24,26)/t13-,14-/m1/s1
InChIKeyFCKZXOJFAPLOEY-ZIAGYGMSSA-N
XLogP3.47
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol (CID 171783144) is 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol is Cn1ncc2c(N[C@@H]3CCCC[C@H]3O)nnc(-c3ccc(C(F)(F)F)cc3O)c21.
What is the InChIKey of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol?
The InChIKey is FCKZXOJFAPLOEY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-27-17-12(9-23-27)18(24-13-4-2-3-5-14(13)28)26-25-16(17)11-7-6-10(8-15(11)29)19(20,21)22/h6-9,13-14,28-29H,2-5H2,1H3,(H,24,26)/t13-,14-/m1/s1.
What are the key properties of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol has a molecular weight of 407.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171783144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).