(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

C27H22F3N5O3 — CID 171839601

IUPAC(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
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3cc(F)c(-c4cnc5c(c4)OC[C@]5(C)N)cc3n12
InChIInChI=1S/C27H22F3N5O3/c1-27(31)11-37-21-6-12(10-32-23(21)27)14-7-17-16(8-15(14)28)33-24-19-9-18(35(17)24)22-13(25(36)34(19)2)4-3-5-20(22)38-26(29)30/h3-8,10,18-19,26H,9,11,31H2,1-2H3/t18-,19-,27+/m1/s1/i2D3
InChIKeySILDCSBHJHSKMG-XQAWLCARSA-N
MW524.52 g/mol
LogP4.52
Rot. Bonds4

About (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

(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 (PubChem CID 171839601) has the molecular formula C27H22F3N5O3 and a molecular weight of 524.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171839601
Molecular FormulaC27H22F3N5O3
Molecular Weight524.52 g/mol
Exact Mass524.19
IUPAC Name(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
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3cc(F)c(-c4cnc5c(c4)OC[C@]5(C)N)cc3n12
InChIInChI=1S/C27H22F3N5O3/c1-27(31)11-37-21-6-12(10-32-23(21)27)14-7-17-16(8-15(14)28)33-24-19-9-18(35(17)24)22-13(25(36)34(19)2)4-3-5-20(22)38-26(29)30/h3-8,10,18-19,26H,9,11,31H2,1-2H3/t18-,19-,27+/m1/s1/i2D3
InChIKeySILDCSBHJHSKMG-XQAWLCARSA-N
XLogP4.52
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(1R,11R)-18-(difluoromethoxy)-5-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-(trideuteriomethyl)-2,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171839561
(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
(1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 175633624
(1S,11S)-5-chloro-18-(difluoromethoxy)-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 140815188
(1R,11R)-18-(difluoromethoxy)-5-iodo-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 171806008
(1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-18-(difluoromethoxy)-12-methyl-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 175631871
(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
(13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene
CID 178024903
3-[(1R,11R)-18-(difluoromethoxy)-13-oxo-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-5-yl]prop-2-ynal
CID 171805879
(1R,11R)-18-(difluoromethoxy)-5-[2-(oxetan-3-yl)ethynyl]-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 171806247
3-[(1R,11R)-18-(difluoromethoxy)-13-oxo-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-5-yl]prop-2-ynyl methanesulfonate
CID 171805957
(1R,11R)-18-(difluoromethoxy)-5-[2-(1,2-thiazol-4-yl)ethynyl]-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 171805710

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3cc(F)c(-c4cnc5c(c4)OC[C@]5(C)N)cc3n12.
What is the InChIKey of (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?
The InChIKey is SILDCSBHJHSKMG-XQAWLCARSA-N. The full InChI is InChI=1S/C27H22F3N5O3/c1-27(31)11-37-21-6-12(10-32-23(21)27)14-7-17-16(8-15(14)28)33-24-19-9-18(35(17)24)22-13(25(36)34(19)2)4-3-5-20(22)38-26(29)30/h3-8,10,18-19,26H,9,11,31H2,1-2H3/t18-,19-,27+/m1/s1/i2D3.
What are the key properties of (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?
(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 has a molecular weight of 524.52 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171839601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).