5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine

C27H34F2N6O — CID 134453474

IUPAC5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine
SMILESCOc1cc(NC2CN(CCCF)C2)ncc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C27H34F2N6O/c1-17-10-20-19(4-5-23-21(20)13-31-33-23)26(35(17)16-27(29)6-7-27)22-12-30-25(11-24(22)36-2)32-18-14-34(15-18)9-3-8-28/h4-5,11-13,17-18,26H,3,6-10,14-16H2,1-2H3,(H,30,32)(H,31,33)/t17-,26+/m1/s1
InChIKeyVMYIWPNMBCKTFR-QUGAMOGWSA-N
MW496.61 g/mol
LogP4.26
Rot. Bonds9

About 5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine

5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine (PubChem CID 134453474) has the molecular formula C27H34F2N6O and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine.

Molecular Properties

Compound Name5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine
PubChem CID134453474
Molecular FormulaC27H34F2N6O
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine
SMILESCOc1cc(NC2CN(CCCF)C2)ncc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
InChIInChI=1S/C27H34F2N6O/c1-17-10-20-19(4-5-23-21(20)13-31-33-23)26(35(17)16-27(29)6-7-27)22-12-30-25(11-24(22)36-2)32-18-14-34(15-18)9-3-8-28/h4-5,11-13,17-18,26H,3,6-10,14-16H2,1-2H3,(H,30,32)(H,31,33)/t17-,26+/m1/s1
InChIKeyVMYIWPNMBCKTFR-QUGAMOGWSA-N
XLogP4.26
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine?
The IUPAC name of 5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine (CID 134453474) is 5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine.
What is the SMILES notation for 5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine?
The canonical SMILES for 5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine is COc1cc(NC2CN(CCCF)C2)ncc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1.
What is the InChIKey of 5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine?
The InChIKey is VMYIWPNMBCKTFR-QUGAMOGWSA-N. The full InChI is InChI=1S/C27H34F2N6O/c1-17-10-20-19(4-5-23-21(20)13-31-33-23)26(35(17)16-27(29)6-7-27)22-12-30-25(11-24(22)36-2)32-18-14-34(15-18)9-3-8-28/h4-5,11-13,17-18,26H,3,6-10,14-16H2,1-2H3,(H,30,32)(H,31,33)/t17-,26+/m1/s1.
What are the key properties of 5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine?
5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine has a molecular weight of 496.61 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-4-methoxypyridin-2-amine is sourced from PubChem (CID 134453474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).