3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine

C25H24F4N6O — CID 165010148

IUPAC3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(CC(F)F)nn(C)c1Cc1cc(C(F)F)nn1-2
InChIInChI=1S/C25H24F4N6O/c1-12-4-5-19-16(6-12)13(2)36-21-7-14(11-31-25(21)30)23-17(10-22(26)27)32-34(3)20(23)9-15-8-18(24(28)29)33-35(15)19/h4-8,11,13,22,24H,9-10H2,1-3H3,(H2,30,31)
InChIKeyNXWHXEJEHSWFKY-UHFFFAOYSA-N
MW500.50 g/mol
LogP5.35
Rot. Bonds3

About 3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine

3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine (PubChem CID 165010148) has the molecular formula C25H24F4N6O and a molecular weight of 500.50 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine
PubChem CID165010148
Molecular FormulaC25H24F4N6O
Molecular Weight500.50 g/mol
Exact Mass500.19
IUPAC Name3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(CC(F)F)nn(C)c1Cc1cc(C(F)F)nn1-2
InChIInChI=1S/C25H24F4N6O/c1-12-4-5-19-16(6-12)13(2)36-21-7-14(11-31-25(21)30)23-17(10-22(26)27)32-34(3)20(23)9-15-8-18(24(28)29)33-35(15)19/h4-8,11,13,22,24H,9-10H2,1-3H3,(H2,30,31)
InChIKeyNXWHXEJEHSWFKY-UHFFFAOYSA-N
XLogP5.35
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine (CID 165010148) is 3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine is Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(CC(F)F)nn(C)c1Cc1cc(C(F)F)nn1-2.
What is the InChIKey of 3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is NXWHXEJEHSWFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O/c1-12-4-5-19-16(6-12)13(2)36-21-7-14(11-31-25(21)30)23-17(10-22(26)27)32-34(3)20(23)9-15-8-18(24(28)29)33-35(15)19/h4-8,11,13,22,24H,9-10H2,1-3H3,(H2,30,31).
What are the key properties of 3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine?
3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 500.50 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 165010148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).