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

C19H19F3N4 — CID 175845873

IUPAC6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N)cn2)N1CC(F)(F)F
InChIInChI=1S/C19H19F3N4/c1-11-8-14-13-4-2-3-5-15(13)25-17(14)18(26(11)10-19(20,21)22)16-7-6-12(23)9-24-16/h2-7,9,11,18,25H,8,10,23H2,1H3/t11-,18-/m1/s1
InChIKeyPCJYGCKRXMRIIO-ADLMAVQZSA-N
MW360.38 g/mol
LogP4.04
Rot. Bonds2

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

6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine (PubChem CID 175845873) has the molecular formula C19H19F3N4 and a molecular weight of 360.38 g/mol. Its IUPAC name is 6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine.

Molecular Properties

Compound Name6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine
PubChem CID175845873
Molecular FormulaC19H19F3N4
Molecular Weight360.38 g/mol
Exact Mass360.16
IUPAC Name6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N)cn2)N1CC(F)(F)F
InChIInChI=1S/C19H19F3N4/c1-11-8-14-13-4-2-3-5-15(13)25-17(14)18(26(11)10-19(20,21)22)16-7-6-12(23)9-24-16/h2-7,9,11,18,25H,8,10,23H2,1H3/t11-,18-/m1/s1
InChIKeyPCJYGCKRXMRIIO-ADLMAVQZSA-N
XLogP4.04
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 135277128
(1R,3R)-1-(6-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167601842
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
6-[(1S,3R)-2-(2,2-difluoro-2-phosphanylethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
CID 170365495
1-(3-bromo-2-fluoro-6-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 155032503
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-[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
(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
(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
6-[(1S,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
CID 166473174
5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950734

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine?
The IUPAC name of 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) is 6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine.
What is the SMILES notation for 6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine?
The canonical SMILES for 6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N)cn2)N1CC(F)(F)F.
What is the InChIKey of 6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine?
The InChIKey is PCJYGCKRXMRIIO-ADLMAVQZSA-N. The full InChI is InChI=1S/C19H19F3N4/c1-11-8-14-13-4-2-3-5-15(13)25-17(14)18(26(11)10-19(20,21)22)16-7-6-12(23)9-24-16/h2-7,9,11,18,25H,8,10,23H2,1H3/t11-,18-/m1/s1.
What are the key properties of 6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine?
6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine has a molecular weight of 360.38 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine is sourced from PubChem (CID 175845873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).