2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol

C20H22F3N3O3 — CID 166487636

IUPAC2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCC[C@@H]2O)c2c1COCC2
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)11-5-6-13(17(28)9-11)18-14-10-29-8-7-12(14)19(26-25-18)24-15-3-1-2-4-16(15)27/h5-6,9,15-16,27-28H,1-4,7-8,10H2,(H,24,26)/t15-,16+/m1/s1
InChIKeyPZRWSJOUCSYVBC-CVEARBPZSA-N
MW409.41 g/mol
LogP3.66
Rot. Bonds3

About 2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol

2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (PubChem CID 166487636) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
PubChem CID166487636
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCC[C@@H]2O)c2c1COCC2
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)11-5-6-13(17(28)9-11)18-14-10-29-8-7-12(14)19(26-25-18)24-15-3-1-2-4-16(15)27/h5-6,9,15-16,27-28H,1-4,7-8,10H2,(H,24,26)/t15-,16+/m1/s1
InChIKeyPZRWSJOUCSYVBC-CVEARBPZSA-N
XLogP3.66
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (CID 166487636) is 2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCC[C@@H]2O)c2c1COCC2.
What is the InChIKey of 2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The InChIKey is PZRWSJOUCSYVBC-CVEARBPZSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c21-20(22,23)11-5-6-13(17(28)9-11)18-14-10-29-8-7-12(14)19(26-25-18)24-15-3-1-2-4-16(15)27/h5-6,9,15-16,27-28H,1-4,7-8,10H2,(H,24,26)/t15-,16+/m1/s1.
What are the key properties of 2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol has a molecular weight of 409.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R,2S)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166487636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).