(1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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

C27H23F2N5O3 — CID 176650859

IUPAC(1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc5c(c4)OC[C@@]5(C)N)cc3c12
InChIInChI=1S/C27H23F2N5O3/c1-27(30)12-36-20-9-14(11-31-24(20)27)13-6-7-34-17(8-13)22-16-10-18(23(22)32-34)33(2)25(35)15-4-3-5-19(21(15)16)37-26(28)29/h3-9,11,16,18,26H,10,12,30H2,1-2H3/t16-,18-,27-/m1/s1/i2D3
InChIKeyDZIHLADCMUSKPK-ICKGDIDYSA-N
MW506.53 g/mol
LogP4.23
Rot. Bonds4

About (1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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

(1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 176650859) has the molecular formula C27H23F2N5O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is (1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 Name(1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 CID176650859
Molecular FormulaC27H23F2N5O3
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name(1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc5c(c4)OC[C@@]5(C)N)cc3c12
InChIInChI=1S/C27H23F2N5O3/c1-27(30)12-36-20-9-14(11-31-24(20)27)13-6-7-34-17(8-13)22-16-10-18(23(22)32-34)33(2)25(35)15-4-3-5-19(21(15)16)37-26(28)29/h3-9,11,16,18,26H,10,12,30H2,1-2H3/t16-,18-,27-/m1/s1/i2D3
InChIKeyDZIHLADCMUSKPK-ICKGDIDYSA-N
XLogP4.23
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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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Related Compounds

(1S,11R)-5-[(3R)-3-amino-3,5-dimethyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 176651148
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
(1R,11R)-5-[(3R)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171839601
(1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 176651306
(1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-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 176869654
(1S,11R)-5-[2-(1-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-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 176650857
5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]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 176711683
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
(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-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 176650962
(1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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 176651174
(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
(1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 176650867

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 (1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 176650859) is (1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 (1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 (1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc5c(c4)OC[C@@]5(C)N)cc3c12.
What is the InChIKey of (1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 DZIHLADCMUSKPK-ICKGDIDYSA-N. The full InChI is InChI=1S/C27H23F2N5O3/c1-27(30)12-36-20-9-14(11-31-24(20)27)13-6-7-34-17(8-13)22-16-10-18(23(22)32-34)33(2)25(35)15-4-3-5-19(21(15)16)37-26(28)29/h3-9,11,16,18,26H,10,12,30H2,1-2H3/t16-,18-,27-/m1/s1/i2D3.
What are the key properties of (1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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?
(1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 506.53 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 176650859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).