3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate

C31H31F3N6O3 — CID 118196614

IUPAC3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate
SMILESCc1nnn(C)c1-c1cnc2c3ccc(NC(=O)OCCC(F)(F)F)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H31F3N6O3/c1-19-28(39(2)38-37-19)22-16-26-27(35-18-22)24-9-8-23(36-30(41)43-15-12-31(32,33)34)17-25(24)40(26)29(20-6-4-3-5-7-20)21-10-13-42-14-11-21/h3-9,16-18,21,29H,10-15H2,1-2H3,(H,36,41)/t29-/m1/s1
InChIKeyQQKQDJZLZJRDGJ-GDLZYMKVSA-N
MW592.62 g/mol
LogP6.81
Rot. Bonds7

About 3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate

3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate (PubChem CID 118196614) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate
PubChem CID118196614
Molecular FormulaC31H31F3N6O3
Molecular Weight592.62 g/mol
Exact Mass592.24
IUPAC Name3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate
SMILESCc1nnn(C)c1-c1cnc2c3ccc(NC(=O)OCCC(F)(F)F)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H31F3N6O3/c1-19-28(39(2)38-37-19)22-16-26-27(35-18-22)24-9-8-23(36-30(41)43-15-12-31(32,33)34)17-25(24)40(26)29(20-6-4-3-5-7-20)21-10-13-42-14-11-21/h3-9,16-18,21,29H,10-15H2,1-2H3,(H,36,41)/t29-/m1/s1
InChIKeyQQKQDJZLZJRDGJ-GDLZYMKVSA-N
XLogP6.81
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-7-(1,4-Dimethyl-1H-1,2,3-triazol-5-yl)-1-methyl-9-(phenyl(tetrahydro-2H-pyran-4-yl)methyl)-1,9-dihydropyrido[2',3':4,5]pyrrolo[3,2-f]indazole
CID 137448679
US9725449, Example 29
CID 122686590
US10174024, Example 72
CID 122689884
US10174024, Example 71
CID 122689914
US9725449, Example 133
CID 122694849
US9725449, Example 302
CID 122694924
US10683290, Example 25
CID 134485952
US10174024, Example 55
CID 138374961
US10174024, Example 57
CID 138374962
US10174024, Example 58
CID 138374963
US10174024, Example 60
CID 138374965
US10174024, Example 65
CID 138374969

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate?
The IUPAC name of 3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate (CID 118196614) is 3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate.
What is the SMILES notation for 3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate?
The canonical SMILES for 3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate is Cc1nnn(C)c1-c1cnc2c3ccc(NC(=O)OCCC(F)(F)F)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate?
The InChIKey is QQKQDJZLZJRDGJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-19-28(39(2)38-37-19)22-16-26-27(35-18-22)24-9-8-23(36-30(41)43-15-12-31(32,33)34)17-25(24)40(26)29(20-6-4-3-5-7-20)21-10-13-42-14-11-21/h3-9,16-18,21,29H,10-15H2,1-2H3,(H,36,41)/t29-/m1/s1.
What are the key properties of 3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate?
3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate has a molecular weight of 592.62 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl N-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]carbamate is sourced from PubChem (CID 118196614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).