5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide

C24H21F3N6O3 — CID 59394140

IUPAC5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
SMILESO=C(Nc1cc(C2(C(F)(F)F)CC2)on1)n1ccc2cc(Oc3ncnc4c3CCCNC4)ccc21
InChIInChI=1S/C24H21F3N6O3/c25-24(26,27)23(6-7-23)19-11-20(32-36-19)31-22(34)33-9-5-14-10-15(3-4-18(14)33)35-21-16-2-1-8-28-12-17(16)29-13-30-21/h3-5,9-11,13,28H,1-2,6-8,12H2,(H,31,32,34)
InChIKeyFDQRHYXJUXHREN-UHFFFAOYSA-N
MW498.47 g/mol
LogP4.92
Rot. Bonds4

About 5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide

5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide (PubChem CID 59394140) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is 5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide.

Molecular Properties

Compound Name5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
PubChem CID59394140
Molecular FormulaC24H21F3N6O3
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC Name5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
SMILESO=C(Nc1cc(C2(C(F)(F)F)CC2)on1)n1ccc2cc(Oc3ncnc4c3CCCNC4)ccc21
InChIInChI=1S/C24H21F3N6O3/c25-24(26,27)23(6-7-23)19-11-20(32-36-19)31-22(34)33-9-5-14-10-15(3-4-18(14)33)35-21-16-2-1-8-28-12-17(16)29-13-30-21/h3-5,9-11,13,28H,1-2,6-8,12H2,(H,31,32,34)
InChIKeyFDQRHYXJUXHREN-UHFFFAOYSA-N
XLogP4.92
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide 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-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide?
The IUPAC name of 5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide (CID 59394140) is 5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide.
What is the SMILES notation for 5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide?
The canonical SMILES for 5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide is O=C(Nc1cc(C2(C(F)(F)F)CC2)on1)n1ccc2cc(Oc3ncnc4c3CCCNC4)ccc21.
What is the InChIKey of 5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide?
The InChIKey is FDQRHYXJUXHREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c25-24(26,27)23(6-7-23)19-11-20(32-36-19)31-22(34)33-9-5-14-10-15(3-4-18(14)33)35-21-16-2-1-8-28-12-17(16)29-13-30-21/h3-5,9-11,13,28H,1-2,6-8,12H2,(H,31,32,34).
What are the key properties of 5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide?
5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide has a molecular weight of 498.47 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yloxy)-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide is sourced from PubChem (CID 59394140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).