5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine

C23H27F4N5O — CID 139346838

IUPAC5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC(F)CCCCN)ncn2)N1CC(F)(F)F
InChIInChI=1S/C23H27F4N5O/c1-14-10-16-15-6-2-3-7-17(15)31-21(16)22(32(14)12-23(25,26)27)18-11-20(30-13-29-18)33-19(24)8-4-5-9-28/h2-3,6-7,11,13-14,19,22,31H,4-5,8-10,12,28H2,1H3/t14-,19?,22-/m1/s1
InChIKeyVSTFNZNKNAFEEF-LKMYZTPQSA-N
MW465.50 g/mol
LogP4.66
Rot. Bonds8

About 5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine

5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine (PubChem CID 139346838) has the molecular formula C23H27F4N5O and a molecular weight of 465.50 g/mol. Its IUPAC name is 5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine.

Molecular Properties

Compound Name5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine
PubChem CID139346838
Molecular FormulaC23H27F4N5O
Molecular Weight465.50 g/mol
Exact Mass465.22
IUPAC Name5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC(F)CCCCN)ncn2)N1CC(F)(F)F
InChIInChI=1S/C23H27F4N5O/c1-14-10-16-15-6-2-3-7-17(15)31-21(16)22(32(14)12-23(25,26)27)18-11-20(30-13-29-18)33-19(24)8-4-5-9-28/h2-3,6-7,11,13-14,19,22,31H,4-5,8-10,12,28H2,1H3/t14-,19?,22-/m1/s1
InChIKeyVSTFNZNKNAFEEF-LKMYZTPQSA-N
XLogP4.66
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine
CID 175845873
5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950871
(1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167202823
(1R,3R)-1-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 135277128
N-[5-(difluoromethoxy)-2-fluoro-4-[(3R)-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 171059591
5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950914
ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate
CID 138693834
1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 160571160
ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate
CID 138693465
ethyl 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetate
CID 138693434
N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine
CID 134199609
(1S,3R)-1-(5-ethoxy-3-fluoro-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427704

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine?
The IUPAC name of 5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine (CID 139346838) is 5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine.
What is the SMILES notation for 5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine?
The canonical SMILES for 5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC(F)CCCCN)ncn2)N1CC(F)(F)F.
What is the InChIKey of 5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine?
The InChIKey is VSTFNZNKNAFEEF-LKMYZTPQSA-N. The full InChI is InChI=1S/C23H27F4N5O/c1-14-10-16-15-6-2-3-7-17(15)31-21(16)22(32(14)12-23(25,26)27)18-11-20(30-13-29-18)33-19(24)8-4-5-9-28/h2-3,6-7,11,13-14,19,22,31H,4-5,8-10,12,28H2,1H3/t14-,19?,22-/m1/s1.
What are the key properties of 5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine?
5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine has a molecular weight of 465.50 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxypentan-1-amine is sourced from PubChem (CID 139346838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).