N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

C32H39F4N5O — CID 134453490

IUPACN-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESC[C@@H]1Cc2c(ccc3nn(C4CCCCO4)cc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC1(F)CC1
InChIInChI=1S/C32H39F4N5O/c1-20-13-24-23(6-7-28-25(24)18-41(38-28)29-5-2-3-12-42-29)31(40(20)19-32(36)8-9-32)30-26(34)14-21(15-27(30)35)37-22-16-39(17-22)11-4-10-33/h6-7,14-15,18,20,22,29,31,37H,2-5,8-13,16-17,19H2,1H3/t20-,29?,31+/m1/s1
InChIKeyBALZNUTXNVZYRT-AVGQPLDKSA-N
MW585.69 g/mol
LogP6.31
Rot. Bonds9

About N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 134453490) has the molecular formula C32H39F4N5O and a molecular weight of 585.69 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

Compound NameN-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID134453490
Molecular FormulaC32H39F4N5O
Molecular Weight585.69 g/mol
Exact Mass585.31
IUPAC NameN-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESC[C@@H]1Cc2c(ccc3nn(C4CCCCO4)cc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC1(F)CC1
InChIInChI=1S/C32H39F4N5O/c1-20-13-24-23(6-7-28-25(24)18-41(38-28)29-5-2-3-12-42-29)31(40(20)19-32(36)8-9-32)30-26(34)14-21(15-27(30)35)37-22-16-39(17-22)11-4-10-33/h6-7,14-15,18,20,22,29,31,37H,2-5,8-13,16-17,19H2,1H3/t20-,29?,31+/m1/s1
InChIKeyBALZNUTXNVZYRT-AVGQPLDKSA-N
XLogP6.31
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The IUPAC name of N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 134453490) is N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.
What is the SMILES notation for N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The canonical SMILES for N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is C[C@@H]1Cc2c(ccc3nn(C4CCCCO4)cc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC1(F)CC1.
What is the InChIKey of N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The InChIKey is BALZNUTXNVZYRT-AVGQPLDKSA-N. The full InChI is InChI=1S/C32H39F4N5O/c1-20-13-24-23(6-7-28-25(24)18-41(38-28)29-5-2-3-12-42-29)31(40(20)19-32(36)8-9-32)30-26(34)14-21(15-27(30)35)37-22-16-39(17-22)11-4-10-33/h6-7,14-15,18,20,22,29,31,37H,2-5,8-13,16-17,19H2,1H3/t20-,29?,31+/m1/s1.
What are the key properties of N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 585.69 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 134453490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).