(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole

C28H34F3N3O3S — CID 155773736

IUPAC(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1CC2=C3CC=CC=C3N=C2[C@@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1C[C@@H](C)S(C)(=O)=O
InChIInChI=1S/C28H34F3N3O3S/c1-17-11-22-21-7-4-5-8-25(21)32-27(22)28(34(17)14-18(2)38(3,35)36)26-23(30)12-19(13-24(26)31)37-20-15-33(16-20)10-6-9-29/h4-5,8,12-13,17-18,20,28H,6-7,9-11,14-16H2,1-3H3/t17-,18-,28-/m1/s1
InChIKeyDHRPEVCYPHYBPA-JAGNJQOISA-N
MW549.66 g/mol
LogP4.55
Rot. Bonds9

About (1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole (PubChem CID 155773736) has the molecular formula C28H34F3N3O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is (1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole
PubChem CID155773736
Molecular FormulaC28H34F3N3O3S
Molecular Weight549.66 g/mol
Exact Mass549.23
IUPAC Name(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1CC2=C3CC=CC=C3N=C2[C@@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1C[C@@H](C)S(C)(=O)=O
InChIInChI=1S/C28H34F3N3O3S/c1-17-11-22-21-7-4-5-8-25(21)32-27(22)28(34(17)14-18(2)38(3,35)36)26-23(30)12-19(13-24(26)31)37-20-15-33(16-20)10-6-9-29/h4-5,8,12-13,17-18,20,28H,6-7,9-11,14-16H2,1-3H3/t17-,18-,28-/m1/s1
InChIKeyDHRPEVCYPHYBPA-JAGNJQOISA-N
XLogP4.55
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole (CID 155773736) is (1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole is C[C@@H]1CC2=C3CC=CC=C3N=C2[C@@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1C[C@@H](C)S(C)(=O)=O.
What is the InChIKey of (1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole?
The InChIKey is DHRPEVCYPHYBPA-JAGNJQOISA-N. The full InChI is InChI=1S/C28H34F3N3O3S/c1-17-11-22-21-7-4-5-8-25(21)32-27(22)28(34(17)14-18(2)38(3,35)36)26-23(30)12-19(13-24(26)31)37-20-15-33(16-20)10-6-9-29/h4-5,8,12-13,17-18,20,28H,6-7,9-11,14-16H2,1-3H3/t17-,18-,28-/m1/s1.
What are the key properties of (1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole has a molecular weight of 549.66 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-[(2R)-2-methylsulfonylpropyl]-1,3,4,5-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 155773736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).