5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C28H24F3N5O2 — CID 176711361

IUPAC5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(C5(N)CCC5)c(F)c4)cc3c12
InChIInChI=1S/C28H24F3N5O2/c1-35-20-12-17(22-16(26(35)37)4-2-5-21(22)38-27(30)31)23-19-11-14(6-9-36(19)34-24(20)23)15-10-18(29)25(33-13-15)28(32)7-3-8-28/h2,4-6,9-11,13,17,20,27H,3,7-8,12,32H2,1H3
InChIKeyPOULVGUZAIVJSB-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.14
Rot. Bonds4

About 5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176711361) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
PubChem CID176711361
Molecular FormulaC28H24F3N5O2
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(C5(N)CCC5)c(F)c4)cc3c12
InChIInChI=1S/C28H24F3N5O2/c1-35-20-12-17(22-16(26(35)37)4-2-5-21(22)38-27(30)31)23-19-11-14(6-9-36(19)34-24(20)23)15-10-18(29)25(33-13-15)28(32)7-3-8-28/h2,4-6,9-11,13,17,20,27H,3,7-8,12,32H2,1H3
InChIKeyPOULVGUZAIVJSB-UHFFFAOYSA-N
XLogP5.14
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of 5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176711361) is 5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for 5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for 5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(C5(N)CCC5)c(F)c4)cc3c12.
What is the InChIKey of 5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is POULVGUZAIVJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-35-20-12-17(22-16(26(35)37)4-2-5-21(22)38-27(30)31)23-19-11-14(6-9-36(19)34-24(20)23)15-10-18(29)25(33-13-15)28(32)7-3-8-28/h2,4-6,9-11,13,17,20,27H,3,7-8,12,32H2,1H3.
What are the key properties of 5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 519.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).