[5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol

C24H29F3N4O3S — CID 123686100

IUPAC[5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol
SMILESCc1cnc(N2CCC3C(=Nc4cc(CO)c(S(C)(=O)=O)cc4C3C)C2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C24H29F3N4O3S/c1-12(2)21-20-16(6-7-31(21)23-28-10-13(3)22(30-23)24(25,26)27)14(4)17-9-19(35(5,33)34)15(11-32)8-18(17)29-20/h8-10,12,14,16,21,32H,6-7,11H2,1-5H3
InChIKeySVMZSHUSGOGFFO-UHFFFAOYSA-N
MW510.58 g/mol
LogP4.44
Rot. Bonds4

About [5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol

[5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol (PubChem CID 123686100) has the molecular formula C24H29F3N4O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is [5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol.

Molecular Properties

Compound Name[5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol
PubChem CID123686100
Molecular FormulaC24H29F3N4O3S
Molecular Weight510.58 g/mol
Exact Mass510.19
IUPAC Name[5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol
SMILESCc1cnc(N2CCC3C(=Nc4cc(CO)c(S(C)(=O)=O)cc4C3C)C2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C24H29F3N4O3S/c1-12(2)21-20-16(6-7-31(21)23-28-10-13(3)22(30-23)24(25,26)27)14(4)17-9-19(35(5,33)34)15(11-32)8-18(17)29-20/h8-10,12,14,16,21,32H,6-7,11H2,1-5H3
InChIKeySVMZSHUSGOGFFO-UHFFFAOYSA-N
XLogP4.44
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol 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 [5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol?
The IUPAC name of [5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol (CID 123686100) is [5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol.
What is the SMILES notation for [5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol?
The canonical SMILES for [5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol is Cc1cnc(N2CCC3C(=Nc4cc(CO)c(S(C)(=O)=O)cc4C3C)C2C(C)C)nc1C(F)(F)F.
What is the InChIKey of [5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol?
The InChIKey is SVMZSHUSGOGFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3S/c1-12(2)21-20-16(6-7-31(21)23-28-10-13(3)22(30-23)24(25,26)27)14(4)17-9-19(35(5,33)34)15(11-32)8-18(17)29-20/h8-10,12,14,16,21,32H,6-7,11H2,1-5H3.
What are the key properties of [5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol?
[5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol has a molecular weight of 510.58 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4,4a,5-tetrahydro-1H-benzo[b][1,7]naphthyridin-8-yl]methanol is sourced from PubChem (CID 123686100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).