16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one

C26H22F2N6O2 — CID 155097643

IUPAC16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C2CCC(CC2)Oc2ccc(-c3ccc(C(F)F)nc3)cc21
InChIInChI=1S/C26H22F2N6O2/c27-24(28)20-10-4-16(13-29-20)15-5-11-22-19(12-15)26(35)32-23-3-1-2-21(31-23)25-33-30-14-34(25)17-6-8-18(36-22)9-7-17/h1-5,10-14,17-18,24H,6-9H2,(H,31,32,35)
InChIKeyFHSNITLTXMDMCY-UHFFFAOYSA-N
MW488.50 g/mol
LogP5.47
Rot. Bonds2

About 16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one

16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one (PubChem CID 155097643) has the molecular formula C26H22F2N6O2 and a molecular weight of 488.50 g/mol. Its IUPAC name is 16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one.

Molecular Properties

Compound Name16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one
PubChem CID155097643
Molecular FormulaC26H22F2N6O2
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Name16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C2CCC(CC2)Oc2ccc(-c3ccc(C(F)F)nc3)cc21
InChIInChI=1S/C26H22F2N6O2/c27-24(28)20-10-4-16(13-29-20)15-5-11-22-19(12-15)26(35)32-23-3-1-2-21(31-23)25-33-30-14-34(25)17-6-8-18(36-22)9-7-17/h1-5,10-14,17-18,24H,6-9H2,(H,31,32,35)
InChIKeyFHSNITLTXMDMCY-UHFFFAOYSA-N
XLogP5.47
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one?
The IUPAC name of 16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one (CID 155097643) is 16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one.
What is the SMILES notation for 16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one?
The canonical SMILES for 16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one is O=C1Nc2cccc(n2)-c2nncn2C2CCC(CC2)Oc2ccc(-c3ccc(C(F)F)nc3)cc21.
What is the InChIKey of 16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one?
The InChIKey is FHSNITLTXMDMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2/c27-24(28)20-10-4-16(13-29-20)15-5-11-22-19(12-15)26(35)32-23-3-1-2-21(31-23)25-33-30-14-34(25)17-6-8-18(36-22)9-7-17/h1-5,10-14,17-18,24H,6-9H2,(H,31,32,35).
What are the key properties of 16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one?
16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one has a molecular weight of 488.50 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one is sourced from PubChem (CID 155097643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).