1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone

C26H29F2N7O — CID 58395548

IUPAC1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone
SMILESO=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1)N1CCC(F)(F)CC1
InChIInChI=1S/C26H29F2N7O/c27-26(28)6-12-34(13-7-26)23(36)14-22-32-21-16-31-25-20(3-9-30-25)24(21)35(22)19-4-10-33(11-5-19)17-18-2-1-8-29-15-18/h1-3,8-9,15-16,19H,4-7,10-14,17H2,(H,30,31)
InChIKeyWFVDYQYPIGOCGU-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.94
Rot. Bonds5

About 1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone

1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone (PubChem CID 58395548) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone
PubChem CID58395548
Molecular FormulaC26H29F2N7O
Molecular Weight493.56 g/mol
Exact Mass493.24
IUPAC Name1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone
SMILESO=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1)N1CCC(F)(F)CC1
InChIInChI=1S/C26H29F2N7O/c27-26(28)6-12-34(13-7-26)23(36)14-22-32-21-16-31-25-20(3-9-30-25)24(21)35(22)19-4-10-33(11-5-19)17-18-2-1-8-29-15-18/h1-3,8-9,15-16,19H,4-7,10-14,17H2,(H,30,31)
InChIKeyWFVDYQYPIGOCGU-UHFFFAOYSA-N
XLogP3.94
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone?
The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone (CID 58395548) is 1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone.
What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone?
The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone is O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1)N1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone?
The InChIKey is WFVDYQYPIGOCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O/c27-26(28)6-12-34(13-7-26)23(36)14-22-32-21-16-31-25-20(3-9-30-25)24(21)35(22)19-4-10-33(11-5-19)17-18-2-1-8-29-15-18/h1-3,8-9,15-16,19H,4-7,10-14,17H2,(H,30,31).
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone?
1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone has a molecular weight of 493.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone is sourced from PubChem (CID 58395548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).