2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide

C26H22ClF2N9O3 — CID 162758098

IUPAC2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide
SMILESO=C(Nc1ccc2nn(C(F)F)cc2c1)C(Cc1ccccc1)N1CON(c2cc(Cl)ccc2-n2cnnn2)CO1
InChIInChI=1S/C26H22ClF2N9O3/c27-19-6-9-22(36-14-30-33-34-36)23(12-19)37-15-41-38(16-40-37)24(10-17-4-2-1-3-5-17)25(39)31-20-7-8-21-18(11-20)13-35(32-21)26(28)29/h1-9,11-14,24,26H,10,15-16H2,(H,31,39)
InChIKeyDVIVMAYDAIKELY-UHFFFAOYSA-N
MW581.97 g/mol
LogP4.21
Rot. Bonds8

About 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide

2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide (PubChem CID 162758098) has the molecular formula C26H22ClF2N9O3 and a molecular weight of 581.97 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide
PubChem CID162758098
Molecular FormulaC26H22ClF2N9O3
Molecular Weight581.97 g/mol
Exact Mass581.15
IUPAC Name2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide
SMILESO=C(Nc1ccc2nn(C(F)F)cc2c1)C(Cc1ccccc1)N1CON(c2cc(Cl)ccc2-n2cnnn2)CO1
InChIInChI=1S/C26H22ClF2N9O3/c27-19-6-9-22(36-14-30-33-34-36)23(12-19)37-15-41-38(16-40-37)24(10-17-4-2-1-3-5-17)25(39)31-20-7-8-21-18(11-20)13-35(32-21)26(28)29/h1-9,11-14,24,26H,10,15-16H2,(H,31,39)
InChIKeyDVIVMAYDAIKELY-UHFFFAOYSA-N
XLogP4.21
TPSA115.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.97
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide 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 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide?
The IUPAC name of 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide (CID 162758098) is 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide?
The canonical SMILES for 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide is O=C(Nc1ccc2nn(C(F)F)cc2c1)C(Cc1ccccc1)N1CON(c2cc(Cl)ccc2-n2cnnn2)CO1.
What is the InChIKey of 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide?
The InChIKey is DVIVMAYDAIKELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N9O3/c27-19-6-9-22(36-14-30-33-34-36)23(12-19)37-15-41-38(16-40-37)24(10-17-4-2-1-3-5-17)25(39)31-20-7-8-21-18(11-20)13-35(32-21)26(28)29/h1-9,11-14,24,26H,10,15-16H2,(H,31,39).
What are the key properties of 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide?
2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide has a molecular weight of 581.97 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide is sourced from PubChem (CID 162758098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).