5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one

C27H23F3N6O2 — CID 176711842

IUPAC5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(-c4cnc(CNC5CC5)c(F)c4)nn3c12
InChIInChI=1S/C27H23F3N6O2/c1-35-20-10-16(23-15(26(35)37)3-2-4-21(23)38-27(29)30)25-24(20)33-22-8-7-18(34-36(22)25)13-9-17(28)19(32-11-13)12-31-14-5-6-14/h2-4,7-9,11,14,16,20,27,31H,5-6,10,12H2,1H3
InChIKeyQOIURHCHUBRFIC-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.45
Rot. Bonds6

About 5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one

5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one (PubChem CID 176711842) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
PubChem CID176711842
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(-c4cnc(CNC5CC5)c(F)c4)nn3c12
InChIInChI=1S/C27H23F3N6O2/c1-35-20-10-16(23-15(26(35)37)3-2-4-21(23)38-27(29)30)25-24(20)33-22-8-7-18(34-36(22)25)13-9-17(28)19(32-11-13)12-31-14-5-6-14/h2-4,7-9,11,14,16,20,27,31H,5-6,10,12H2,1H3
InChIKeyQOIURHCHUBRFIC-UHFFFAOYSA-N
XLogP4.45
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one with MolForge

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Related Compounds

5-[2-(1-aminocyclopropyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
CID 176711424
5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
CID 176711703
5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
CID 176711968
18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
CID 176711551
18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711894
(1S,11R)-18-(difluoromethoxy)-5-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-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 176651062
5-[6-(azetidin-2-yl)-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 176711627
18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711698
(1S,11R)-5-chloro-18-(difluoromethoxy)-6-fluoro-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 176651004
18-(difluoromethoxy)-5-[2-[1-(hydroxymethyl)cyclobutyl]pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711579
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
(1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-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 176651024

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?
The IUPAC name of 5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one (CID 176711842) is 5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one.
What is the SMILES notation for 5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?
The canonical SMILES for 5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(-c4cnc(CNC5CC5)c(F)c4)nn3c12.
What is the InChIKey of 5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?
The InChIKey is QOIURHCHUBRFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-35-20-10-16(23-15(26(35)37)3-2-4-21(23)38-27(29)30)25-24(20)33-22-8-7-18(34-36(22)25)13-9-17(28)19(32-11-13)12-31-14-5-6-14/h2-4,7-9,11,14,16,20,27,31H,5-6,10,12H2,1H3.
What are the key properties of 5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?
5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one has a molecular weight of 520.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(cyclopropylamino)methyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).