(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol

C24H28F4N6O — CID 162649016

IUPAC(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol
SMILESC[C@@H]1Cc2c(c(O)cc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C24H28F4N6O/c1-14-7-17-18-10-30-32-20(18)8-21(35)22(17)23(34(14)13-24(26,27)28)19-4-3-15(9-29-19)31-16-11-33(12-16)6-2-5-25/h3-4,8-10,14,16,23,31,35H,2,5-7,11-13H2,1H3,(H,30,32)/t14-,23-/m1/s1
InChIKeyKVWNKKQAKBRJNT-QKFKETGDSA-N
MW492.52 g/mol
LogP4.02
Rot. Bonds7

About (6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol

(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol (PubChem CID 162649016) has the molecular formula C24H28F4N6O and a molecular weight of 492.52 g/mol. Its IUPAC name is (6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol.

Molecular Properties

Compound Name(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol
PubChem CID162649016
Molecular FormulaC24H28F4N6O
Molecular Weight492.52 g/mol
Exact Mass492.23
IUPAC Name(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol
SMILESC[C@@H]1Cc2c(c(O)cc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C24H28F4N6O/c1-14-7-17-18-10-30-32-20(18)8-21(35)22(17)23(34(14)13-24(26,27)28)19-4-3-15(9-29-19)31-16-11-33(12-16)6-2-5-25/h3-4,8-10,14,16,23,31,35H,2,5-7,11-13H2,1H3,(H,30,32)/t14-,23-/m1/s1
InChIKeyKVWNKKQAKBRJNT-QKFKETGDSA-N
XLogP4.02
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol?
The IUPAC name of (6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol (CID 162649016) is (6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol.
What is the SMILES notation for (6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol?
The canonical SMILES for (6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol is C[C@@H]1Cc2c(c(O)cc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F.
What is the InChIKey of (6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol?
The InChIKey is KVWNKKQAKBRJNT-QKFKETGDSA-N. The full InChI is InChI=1S/C24H28F4N6O/c1-14-7-17-18-10-30-32-20(18)8-21(35)22(17)23(34(14)13-24(26,27)28)19-4-3-15(9-29-19)31-16-11-33(12-16)6-2-5-25/h3-4,8-10,14,16,23,31,35H,2,5-7,11-13H2,1H3,(H,30,32)/t14-,23-/m1/s1.
What are the key properties of (6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol?
(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol has a molecular weight of 492.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-5-ol is sourced from PubChem (CID 162649016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).