2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide

C26H23Cl2N9O3 — CID 162758172

IUPAC2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide
SMILESCn1cc2cc(NC(=O)C(Cc3ccncc3)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)ccc2n1
InChIInChI=1S/C26H23Cl2N9O3/c1-34-13-18-11-20(3-4-21(18)32-34)30-26(38)24(10-17-6-8-29-9-7-17)37-16-39-36(15-40-37)23-12-19(27)2-5-22(23)35-14-25(28)31-33-35/h2-9,11-14,24H,10,15-16H2,1H3,(H,30,38)
InChIKeyVGLFCBVCGVQSRO-UHFFFAOYSA-N
MW580.44 g/mol
LogP4.01
Rot. Bonds7

About 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide (PubChem CID 162758172) has the molecular formula C26H23Cl2N9O3 and a molecular weight of 580.44 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide
PubChem CID162758172
Molecular FormulaC26H23Cl2N9O3
Molecular Weight580.44 g/mol
Exact Mass579.13
IUPAC Name2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide
SMILESCn1cc2cc(NC(=O)C(Cc3ccncc3)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)ccc2n1
InChIInChI=1S/C26H23Cl2N9O3/c1-34-13-18-11-20(3-4-21(18)32-34)30-26(38)24(10-17-6-8-29-9-7-17)37-16-39-36(15-40-37)23-12-19(27)2-5-22(23)35-14-25(28)31-33-35/h2-9,11-14,24H,10,15-16H2,1H3,(H,30,38)
InChIKeyVGLFCBVCGVQSRO-UHFFFAOYSA-N
XLogP4.01
TPSA115.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide with MolForge

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Related Compounds

8-[3-Chloro-5-[(1-methylindazol-5-yl)amino]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 162645719
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide
CID 169323974
2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide
CID 162758070
2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[1-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide
CID 162758073
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide
CID 162758086
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-[1-(difluoromethyl)pyrazol-3-yl]-N-(2-methylindazol-5-yl)propanamide
CID 162758093
2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide
CID 162758094
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
(2S)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide
CID 162758165
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide
CID 162758171
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-(4-fluorophenyl)propanamide
CID 162758180
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide
CID 162758190

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide?
The IUPAC name of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide (CID 162758172) is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide?
The canonical SMILES for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide is Cn1cc2cc(NC(=O)C(Cc3ccncc3)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)ccc2n1.
What is the InChIKey of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide?
The InChIKey is VGLFCBVCGVQSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N9O3/c1-34-13-18-11-20(3-4-21(18)32-34)30-26(38)24(10-17-6-8-29-9-7-17)37-16-39-36(15-40-37)23-12-19(27)2-5-22(23)35-14-25(28)31-33-35/h2-9,11-14,24H,10,15-16H2,1H3,(H,30,38).
What are the key properties of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide?
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide has a molecular weight of 580.44 g/mol, XLogP of 4.01, 7 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-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 162758172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).