N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

C25H31F4N5S — CID 167432791

IUPACN-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESCC1Cc2c([nH]c3ncsc23)C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C25H31F4N5S/c1-14-7-17-21(32-24-23(17)35-13-30-24)22(34(14)12-25(2,3)29)20-18(27)8-15(9-19(20)28)31-16-10-33(11-16)6-4-5-26/h8-9,13-14,16,22,31-32H,4-7,10-12H2,1-3H3
InChIKeyWSLJCBAJWIGZAN-UHFFFAOYSA-N
MW509.62 g/mol
LogP5.44
Rot. Bonds8

About N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 167432791) has the molecular formula C25H31F4N5S and a molecular weight of 509.62 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

Compound NameN-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
PubChem CID167432791
Molecular FormulaC25H31F4N5S
Molecular Weight509.62 g/mol
Exact Mass509.22
IUPAC NameN-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
SMILESCC1Cc2c([nH]c3ncsc23)C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C25H31F4N5S/c1-14-7-17-21(32-24-23(17)35-13-30-24)22(34(14)12-25(2,3)29)20-18(27)8-15(9-19(20)28)31-16-10-33(11-16)6-4-5-26/h8-9,13-14,16,22,31-32H,4-7,10-12H2,1-3H3
InChIKeyWSLJCBAJWIGZAN-UHFFFAOYSA-N
XLogP5.44
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[9-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-11-methyl-4-(trifluoromethyl)-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-10-yl]-2,2-difluoropropan-1-ol
CID 167432736
N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 134544786
N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 166847914
N-[3,5-difluoro-4-[(1R,3R)-7-iodo-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 166473235
(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-ol
CID 156894836
3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121410489
3-[(1S)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
CID 175591720
(3S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 166849370
4-[(1S,3S)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylidenebutan-1-ol
CID 167072900
3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
CID 153378692
3-[(1R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
CID 153178862
(6S,8R)-7-(2,2-difluorobutyl)-6-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8-methyl-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
CID 174255090

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The IUPAC name of N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 167432791) is N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.
What is the SMILES notation for N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The canonical SMILES for N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is CC1Cc2c([nH]c3ncsc23)C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
The InChIKey is WSLJCBAJWIGZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N5S/c1-14-7-17-21(32-24-23(17)35-13-30-24)22(34(14)12-25(2,3)29)20-18(27)8-15(9-19(20)28)31-16-10-33(11-16)6-4-5-26/h8-9,13-14,16,22,31-32H,4-7,10-12H2,1-3H3.
What are the key properties of N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?
N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 509.62 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-[10-(2-fluoro-2-methylpropyl)-11-methyl-3-thia-5,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 167432791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).