3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid

C17H17F5N4O4 — CID 167815007

IUPAC3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c2c(ncn1Cc1cccc(OC(F)F)n1)CCNCC2
InChIInChI=1S/C15H16F2N4O2.C2HF3O2/c16-15(17)23-13-3-1-2-10(20-13)8-21-9-19-12-5-7-18-6-4-11(12)14(21)22;3-2(4,5)1(6)7/h1-3,9,15,18H,4-8H2;(H,6,7)
InChIKeyPRTYQADLBIMSLM-UHFFFAOYSA-N
MW436.34 g/mol
LogP1.61
Rot. Bonds4

About 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid

3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 167815007) has the molecular formula C17H17F5N4O4 and a molecular weight of 436.34 g/mol. Its IUPAC name is 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid
PubChem CID167815007
Molecular FormulaC17H17F5N4O4
Molecular Weight436.34 g/mol
Exact Mass436.12
IUPAC Name3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c2c(ncn1Cc1cccc(OC(F)F)n1)CCNCC2
InChIInChI=1S/C15H16F2N4O2.C2HF3O2/c16-15(17)23-13-3-1-2-10(20-13)8-21-9-19-12-5-7-18-6-4-11(12)14(21)22;3-2(4,5)1(6)7/h1-3,9,15,18H,4-8H2;(H,6,7)
InChIKeyPRTYQADLBIMSLM-UHFFFAOYSA-N
XLogP1.61
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid 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 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid (CID 167815007) is 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1c2c(ncn1Cc1cccc(OC(F)F)n1)CCNCC2.
What is the InChIKey of 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is PRTYQADLBIMSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2.C2HF3O2/c16-15(17)23-13-3-1-2-10(20-13)8-21-9-19-12-5-7-18-6-4-11(12)14(21)22;3-2(4,5)1(6)7/h1-3,9,15,18H,4-8H2;(H,6,7).
What are the key properties of 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid?
3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 436.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167815007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).