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

C25H30F4N6O — CID 162656362

IUPACN-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine
SMILESCOc1cc2[nH]ncc2c2c1[C@@H](c1ccc(NC3CN(CCCF)C3)cn1)N(CC(F)(F)F)[C@H](C)C2
InChIInChI=1S/C25H30F4N6O/c1-15-8-18-19-11-31-33-21(19)9-22(36-2)23(18)24(35(15)14-25(27,28)29)20-5-4-16(10-30-20)32-17-12-34(13-17)7-3-6-26/h4-5,9-11,15,17,24,32H,3,6-8,12-14H2,1-2H3,(H,31,33)/t15-,24-/m1/s1
InChIKeyCXTVOHJJVUKKOE-OYLFLEFRSA-N
MW506.55 g/mol
LogP4.32
Rot. Bonds8

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

N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine (PubChem CID 162656362) has the molecular formula C25H30F4N6O and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine
PubChem CID162656362
Molecular FormulaC25H30F4N6O
Molecular Weight506.55 g/mol
Exact Mass506.24
IUPAC NameN-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine
SMILESCOc1cc2[nH]ncc2c2c1[C@@H](c1ccc(NC3CN(CCCF)C3)cn1)N(CC(F)(F)F)[C@H](C)C2
InChIInChI=1S/C25H30F4N6O/c1-15-8-18-19-11-31-33-21(19)9-22(36-2)23(18)24(35(15)14-25(27,28)29)20-5-4-16(10-30-20)32-17-12-34(13-17)7-3-6-26/h4-5,9-11,15,17,24,32H,3,6-8,12-14H2,1-2H3,(H,31,33)/t15-,24-/m1/s1
InChIKeyCXTVOHJJVUKKOE-OYLFLEFRSA-N
XLogP4.32
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine?
The IUPAC name of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine (CID 162656362) is N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine.
What is the SMILES notation for N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine?
The canonical SMILES for N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine is COc1cc2[nH]ncc2c2c1[C@@H](c1ccc(NC3CN(CCCF)C3)cn1)N(CC(F)(F)F)[C@H](C)C2.
What is the InChIKey of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine?
The InChIKey is CXTVOHJJVUKKOE-OYLFLEFRSA-N. The full InChI is InChI=1S/C25H30F4N6O/c1-15-8-18-19-11-31-33-21(19)9-22(36-2)23(18)24(35(15)14-25(27,28)29)20-5-4-16(10-30-20)32-17-12-34(13-17)7-3-6-26/h4-5,9-11,15,17,24,32H,3,6-8,12-14H2,1-2H3,(H,31,33)/t15-,24-/m1/s1.
What are the key properties of N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine?
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine has a molecular weight of 506.55 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-5-methoxy-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine is sourced from PubChem (CID 162656362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).