(1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

C25H29F2N7O2S — CID 171624135

IUPAC(1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
SMILESCC1(C)C[C@H]2N(c3cccc(N=S(C)(C)=O)n3)c3nc(Nc4cncc(C(F)F)c4)ncc3[C@@]2(C)CO1
InChIInChI=1S/C25H29F2N7O2S/c1-24(2)10-18-25(3,14-36-24)17-13-29-23(30-16-9-15(21(26)27)11-28-12-16)32-22(17)34(18)20-8-6-7-19(31-20)33-37(4,5)35/h6-9,11-13,18,21H,10,14H2,1-5H3,(H,29,30,32)/t18-,25-/m1/s1
InChIKeyOCLDHJRKASAQCK-IQGLISFBSA-N
MW529.62 g/mol
LogP5.28
Rot. Bonds5

About (1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

(1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (PubChem CID 171624135) has the molecular formula C25H29F2N7O2S and a molecular weight of 529.62 g/mol. Its IUPAC name is (1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.

Molecular Properties

Compound Name(1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
PubChem CID171624135
Molecular FormulaC25H29F2N7O2S
Molecular Weight529.62 g/mol
Exact Mass529.21
IUPAC Name(1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
SMILESCC1(C)C[C@H]2N(c3cccc(N=S(C)(C)=O)n3)c3nc(Nc4cncc(C(F)F)c4)ncc3[C@@]2(C)CO1
InChIInChI=1S/C25H29F2N7O2S/c1-24(2)10-18-25(3,14-36-24)17-13-29-23(30-16-9-15(21(26)27)11-28-12-16)32-22(17)34(18)20-8-6-7-19(31-20)33-37(4,5)35/h6-9,11-13,18,21H,10,14H2,1-5H3,(H,29,30,32)/t18-,25-/m1/s1
InChIKeyOCLDHJRKASAQCK-IQGLISFBSA-N
XLogP5.28
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine 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 (1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The IUPAC name of (1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (CID 171624135) is (1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.
What is the SMILES notation for (1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The canonical SMILES for (1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is CC1(C)C[C@H]2N(c3cccc(N=S(C)(C)=O)n3)c3nc(Nc4cncc(C(F)F)c4)ncc3[C@@]2(C)CO1.
What is the InChIKey of (1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The InChIKey is OCLDHJRKASAQCK-IQGLISFBSA-N. The full InChI is InChI=1S/C25H29F2N7O2S/c1-24(2)10-18-25(3,14-36-24)17-13-29-23(30-16-9-15(21(26)27)11-28-12-16)32-22(17)34(18)20-8-6-7-19(31-20)33-37(4,5)35/h6-9,11-13,18,21H,10,14H2,1-5H3,(H,29,30,32)/t18-,25-/m1/s1.
What are the key properties of (1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
(1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine has a molecular weight of 529.62 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-N-[5-(difluoromethyl)-3-pyridinyl]-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is sourced from PubChem (CID 171624135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).