7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole

C32H33F3N6O — CID 157070983

IUPAC7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
SMILESCc1ncn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H33F3N6O/c1-20-30(39(2)19-38-20)22-16-27-28(37-18-22)24-6-5-23(40-12-9-32(34,35)10-13-40)17-26(24)41(27)31(21-7-14-42-15-8-21)29-25(33)4-3-11-36-29/h3-6,11,16-19,21,31H,7-10,12-15H2,1-2H3
InChIKeyRLIOIKLRIZJQPN-UHFFFAOYSA-N
MW574.65 g/mol
LogP6.68
Rot. Bonds5

About 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole

7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole (PubChem CID 157070983) has the molecular formula C32H33F3N6O and a molecular weight of 574.65 g/mol. Its IUPAC name is 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
PubChem CID157070983
Molecular FormulaC32H33F3N6O
Molecular Weight574.65 g/mol
Exact Mass574.27
IUPAC Name7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
SMILESCc1ncn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H33F3N6O/c1-20-30(39(2)19-38-20)22-16-27-28(37-18-22)24-6-5-23(40-12-9-32(34,35)10-13-40)17-26(24)41(27)31(21-7-14-42-15-8-21)29-25(33)4-3-11-36-29/h3-6,11,16-19,21,31H,7-10,12-15H2,1-2H3
InChIKeyRLIOIKLRIZJQPN-UHFFFAOYSA-N
XLogP6.68
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole with MolForge

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Related Compounds

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole
CID 122689899
2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 155802732
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118196421
2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122675752
4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide
CID 122695943
1-[5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
CID 154022899
4-[8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
CID 130319919
1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone
CID 152727931
10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 155662234
5-bromo-11-chloro-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122686374
1-[8-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]ethanone
CID 154022893
2-[3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-9-methoxypyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122675783

Frequently Asked Questions

What is the IUPAC name of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole (CID 157070983) is 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole is Cc1ncn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?
The InChIKey is RLIOIKLRIZJQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O/c1-20-30(39(2)19-38-20)22-16-27-28(37-18-22)24-6-5-23(40-12-9-32(34,35)10-13-40)17-26(24)41(27)31(21-7-14-42-15-8-21)29-25(33)4-3-11-36-29/h3-6,11,16-19,21,31H,7-10,12-15H2,1-2H3.
What are the key properties of 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?
7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole has a molecular weight of 574.65 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethylimidazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 157070983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).