5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine

C21H21F6N7O2 — CID 121334383

IUPAC5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)F)c(-c2nc(N3C4COCC3C(F)(F)C4)nc(N3C4COCC3C(F)(F)C4)n2)cn1
InChIInChI=1S/C21H21F6N7O2/c22-16(23)11-1-15(28)29-4-12(11)17-30-18(33-9-2-20(24,25)13(33)7-35-5-9)32-19(31-17)34-10-3-21(26,27)14(34)8-36-6-10/h1,4,9-10,13-14,16H,2-3,5-8H2,(H2,28,29)
InChIKeyPTOAEGKDYKHTDK-UHFFFAOYSA-N
MW517.43 g/mol
LogP2.68
Rot. Bonds4

About 5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine

5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine (PubChem CID 121334383) has the molecular formula C21H21F6N7O2 and a molecular weight of 517.43 g/mol. Its IUPAC name is 5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine
PubChem CID121334383
Molecular FormulaC21H21F6N7O2
Molecular Weight517.43 g/mol
Exact Mass517.17
IUPAC Name5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)F)c(-c2nc(N3C4COCC3C(F)(F)C4)nc(N3C4COCC3C(F)(F)C4)n2)cn1
InChIInChI=1S/C21H21F6N7O2/c22-16(23)11-1-15(28)29-4-12(11)17-30-18(33-9-2-20(24,25)13(33)7-35-5-9)32-19(31-17)34-10-3-21(26,27)14(34)8-36-6-10/h1,4,9-10,13-14,16H,2-3,5-8H2,(H2,28,29)
InChIKeyPTOAEGKDYKHTDK-UHFFFAOYSA-N
XLogP2.68
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine (CID 121334383) is 5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine is Nc1cc(C(F)F)c(-c2nc(N3C4COCC3C(F)(F)C4)nc(N3C4COCC3C(F)(F)C4)n2)cn1.
What is the InChIKey of 5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine?
The InChIKey is PTOAEGKDYKHTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N7O2/c22-16(23)11-1-15(28)29-4-12(11)17-30-18(33-9-2-20(24,25)13(33)7-35-5-9)32-19(31-17)34-10-3-21(26,27)14(34)8-36-6-10/h1,4,9-10,13-14,16H,2-3,5-8H2,(H2,28,29).
What are the key properties of 5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine?
5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine has a molecular weight of 517.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine is sourced from PubChem (CID 121334383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).