1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol

C24H23F6N5OS — CID 58972643

IUPAC1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol
SMILESCC(O)CSc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C24H23F6N5OS/c1-14(36)13-37-22-33-19-9-12-35(21-18(24(28,29)30)3-2-10-31-21)11-8-17(19)20(34-22)32-16-6-4-15(5-7-16)23(25,26)27/h2-7,10,14,36H,8-9,11-13H2,1H3,(H,32,33,34)
InChIKeyXOBFFLSBXLOESM-UHFFFAOYSA-N
MW543.54 g/mol
LogP5.73
Rot. Bonds6

About 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol

1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol (PubChem CID 58972643) has the molecular formula C24H23F6N5OS and a molecular weight of 543.54 g/mol. Its IUPAC name is 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol
PubChem CID58972643
Molecular FormulaC24H23F6N5OS
Molecular Weight543.54 g/mol
Exact Mass543.15
IUPAC Name1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol
SMILESCC(O)CSc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C24H23F6N5OS/c1-14(36)13-37-22-33-19-9-12-35(21-18(24(28,29)30)3-2-10-31-21)11-8-17(19)20(34-22)32-16-6-4-15(5-7-16)23(25,26)27/h2-7,10,14,36H,8-9,11-13H2,1H3,(H,32,33,34)
InChIKeyXOBFFLSBXLOESM-UHFFFAOYSA-N
XLogP5.73
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol 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 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol (CID 58972643) is 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol is CC(O)CSc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol?
The InChIKey is XOBFFLSBXLOESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5OS/c1-14(36)13-37-22-33-19-9-12-35(21-18(24(28,29)30)3-2-10-31-21)11-8-17(19)20(34-22)32-16-6-4-15(5-7-16)23(25,26)27/h2-7,10,14,36H,8-9,11-13H2,1H3,(H,32,33,34).
What are the key properties of 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol?
1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol has a molecular weight of 543.54 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 58972643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).