3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C29H29F2N5O — CID 58266381

IUPAC3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc3c2c1OC1CCCCC1
InChIInChI=1S/C29H29F2N5O/c30-29(31)10-12-36(13-11-29)18-19-6-8-20(9-7-19)21-14-23-26-25(35-28(23)34-16-21)17-33-24(15-32)27(26)37-22-4-2-1-3-5-22/h6-9,14,16-17,22H,1-5,10-13,18H2,(H,34,35)
InChIKeyJRTDDRGXCPMVAG-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.59
Rot. Bonds5

About 3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58266381) has the molecular formula C29H29F2N5O and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58266381
Molecular FormulaC29H29F2N5O
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc3c2c1OC1CCCCC1
InChIInChI=1S/C29H29F2N5O/c30-29(31)10-12-36(13-11-29)18-19-6-8-20(9-7-19)21-14-23-26-25(35-28(23)34-16-21)17-33-24(15-32)27(26)37-22-4-2-1-3-5-22/h6-9,14,16-17,22H,1-5,10-13,18H2,(H,34,35)
InChIKeyJRTDDRGXCPMVAG-UHFFFAOYSA-N
XLogP6.59
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gdc-0425
CID 58266779
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
8-((4-Fluoropiperidin-4-yl)methoxy)-2-(7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)quinoline
CID 25094493
3-(5-ethoxy-2-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 71520979
2-[2-(4-methoxy-2-pyridinyl)ethyl]-7-(2-phenylethoxy)-1H-imidazo[4,5-b]pyridine
CID 10172593
2-(4-Fluoro-phenyl)-4-(3-methoxy-benzyloxy)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-ylamine
CID 10789231
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355
8-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinoline
CID 25098429
2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]-8-[(3S)-piperidin-3-yl]oxyquinoline
CID 25098430
6-methoxy-3-(4-piperidin-1-ylmethyl-phenyl)-9H-dipyrido[2,3-b;4',3'-d]pyrrole
CID 58266545
8-((trans)-3-Fluoropiperidin-4-yloxy)-2-(7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)quinoline
CID 59176329
2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]-8-[(3R)-piperidin-3-yl]oxyquinoline
CID 59176330

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58266381) is 3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is N#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc3c2c1OC1CCCCC1.
What is the InChIKey of 3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is JRTDDRGXCPMVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O/c30-29(31)10-12-36(13-11-29)18-19-6-8-20(9-7-19)21-14-23-26-25(35-28(23)34-16-21)17-33-24(15-32)27(26)37-22-4-2-1-3-5-22/h6-9,14,16-17,22H,1-5,10-13,18H2,(H,34,35).
What are the key properties of 3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 501.58 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).