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

C27H31F4N5 — CID 134453482

IUPACN-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC1(F)CC1
InChIInChI=1S/C27H31F4N5/c1-16-9-20-19(3-4-24-21(20)12-32-34-24)26(36(16)15-27(31)5-6-27)25-22(29)10-17(11-23(25)30)33-18-13-35(14-18)8-2-7-28/h3-4,10-12,16,18,26,33H,2,5-9,13-15H2,1H3,(H,32,34)/t16-,26+/m1/s1
InChIKeyITLZCAFYUUBRFV-DXPJPUQTSA-N
MW501.57 g/mol
LogP5.13
Rot. Bonds8

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

N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 134453482) has the molecular formula C27H31F4N5 and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-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-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID134453482
Molecular FormulaC27H31F4N5
Molecular Weight501.57 g/mol
Exact Mass501.25
IUPAC NameN-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC1(F)CC1
InChIInChI=1S/C27H31F4N5/c1-16-9-20-19(3-4-24-21(20)12-32-34-24)26(36(16)15-27(31)5-6-27)25-22(29)10-17(11-23(25)30)33-18-13-35(14-18)8-2-7-28/h3-4,10-12,16,18,26,33H,2,5-9,13-15H2,1H3,(H,32,34)/t16-,26+/m1/s1
InChIKeyITLZCAFYUUBRFV-DXPJPUQTSA-N
XLogP5.13
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-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-3,6,8,9-tetrahydropyrazolo[4,5-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-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 134453482) is N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-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-3,6,8,9-tetrahydropyrazolo[4,5-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-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is C[C@@H]1Cc2c(ccc3[nH]ncc23)[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-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The InChIKey is ITLZCAFYUUBRFV-DXPJPUQTSA-N. The full InChI is InChI=1S/C27H31F4N5/c1-16-9-20-19(3-4-24-21(20)12-32-34-24)26(36(16)15-27(31)5-6-27)25-22(29)10-17(11-23(25)30)33-18-13-35(14-18)8-2-7-28/h3-4,10-12,16,18,26,33H,2,5-9,13-15H2,1H3,(H,32,34)/t16-,26+/m1/s1.
What are the key properties of N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 501.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 134453482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).