9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole

C60H62F6N12O8S2 — CID 159287022

IUPAC9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC(C)(F)F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(OCC(C)(F)F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/2C30H31F3N6O4S/c2*1-17-27(38(3)37-36-17)19-14-21-26(35-15-19)24-22(43-16-30(2,32)33)7-8-23(44(4,40)41)29(24)39(21)28(18-9-12-42-13-10-18)25-20(31)6-5-11-34-25/h2*5-8,11,14-15,18,28H,9-10,12-13,16H2,1-4H3
InChIKeyKZQHHFVIRZQRQG-UHFFFAOYSA-N
MW1257.35 g/mol
LogP10.56
Rot. Bonds16

About 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole

9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole (PubChem CID 159287022) has the molecular formula C60H62F6N12O8S2 and a molecular weight of 1257.35 g/mol. Its IUPAC name is 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
PubChem CID159287022
Molecular FormulaC60H62F6N12O8S2
Molecular Weight1257.35 g/mol
Exact Mass1256.42
IUPAC Name9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC(C)(F)F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(OCC(C)(F)F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/2C30H31F3N6O4S/c2*1-17-27(38(3)37-36-17)19-14-21-26(35-15-19)24-22(43-16-30(2,32)33)7-8-23(44(4,40)41)29(24)39(21)28(18-9-12-42-13-10-18)25-20(31)6-5-11-34-25/h2*5-8,11,14-15,18,28H,9-10,12-13,16H2,1-4H3
InChIKeyKZQHHFVIRZQRQG-UHFFFAOYSA-N
XLogP10.56
TPSA228.04 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.35
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole with MolForge

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Related Compounds

US9725449, Example 64
CID 138403634
US9725449, Example 68
CID 138403635
US9725449, Example 70
CID 138403636
US9725449, Example 79
CID 138403642
US9725449, Example 80
CID 138403643
US9725449, Example 85
CID 138403646
5-{5-[(S)-(4-Fluorophenyl)(oxan-4-yl)methyl]-6-methanesulfonyl-9-methoxy-5H-pyrido[3,2-b]indol-3-yl}-1,4-dimethyl-1H-1,2,3-triazole
CID 118196631
5-{5-[(S)-(2-Fluorophenyl)(oxan-4-yl)methyl]-6-methanesulfonyl-9-methoxy-5H-pyrido[3,2-b]indol-3-yl}-1,4-dimethyl-1H-1,2,3-triazole
CID 118201275
US10112941, Example 230
CID 121422506
US10112941, Example 229
CID 121422507
US10112941, Example 245
CID 121422513
US10112941, Example 247
CID 121422514

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole (CID 159287022) is 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3c(OCC(C)(F)F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(OCC(C)(F)F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is KZQHHFVIRZQRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H31F3N6O4S/c2*1-17-27(38(3)37-36-17)19-14-21-26(35-15-19)24-22(43-16-30(2,32)33)7-8-23(44(4,40)41)29(24)39(21)28(18-9-12-42-13-10-18)25-20(31)6-5-11-34-25/h2*5-8,11,14-15,18,28H,9-10,12-13,16H2,1-4H3.
What are the key properties of 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?
9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 1257.35 g/mol, XLogP of 10.56, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 159287022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).