(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

C28H25F2N5O3 — CID 176651148

IUPAC(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
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cc5c(nc4C)[C@@](C)(N)CO5)cc3c12
InChIInChI=1S/C28H25F2N5O3/c1-13-16(11-21-25(32-13)28(2,31)12-37-21)14-7-8-35-18(9-14)23-17-10-19(24(23)33-35)34(3)26(36)15-5-4-6-20(22(15)17)38-27(29)30/h4-9,11,17,19,27H,10,12,31H2,1-3H3/t17-,19-,28+/m1/s1/i3D3
InChIKeyMCTCBYWNKCEPQL-CLXXAHCHSA-N
MW520.55 g/mol
LogP4.53
Rot. Bonds4

About (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

(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 (PubChem CID 176651148) has the molecular formula C28H25F2N5O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176651148
Molecular FormulaC28H25F2N5O3
Molecular Weight520.55 g/mol
Exact Mass520.21
IUPAC Name(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
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cc5c(nc4C)[C@@](C)(N)CO5)cc3c12
InChIInChI=1S/C28H25F2N5O3/c1-13-16(11-21-25(32-13)28(2,31)12-37-21)14-7-8-35-18(9-14)23-17-10-19(24(23)33-35)34(3)26(36)15-5-4-6-20(22(15)17)38-27(29)30/h4-9,11,17,19,27H,10,12,31H2,1-3H3/t17-,19-,28+/m1/s1/i3D3
InChIKeyMCTCBYWNKCEPQL-CLXXAHCHSA-N
XLogP4.53
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cc5c(nc4C)[C@@](C)(N)CO5)cc3c12.
What is the InChIKey of (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?
The InChIKey is MCTCBYWNKCEPQL-CLXXAHCHSA-N. The full InChI is InChI=1S/C28H25F2N5O3/c1-13-16(11-21-25(32-13)28(2,31)12-37-21)14-7-8-35-18(9-14)23-17-10-19(24(23)33-35)34(3)26(36)15-5-4-6-20(22(15)17)38-27(29)30/h4-9,11,17,19,27H,10,12,31H2,1-3H3/t17-,19-,28+/m1/s1/i3D3.
What are the key properties of (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?
(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 has a molecular weight of 520.55 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176651148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).