2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C21H13Cl6N5O2 — CID 134418866

IUPAC2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NNc1ccc(Cl)nn1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C21H13Cl6N5O2/c22-10-5-9(6-11(23)7-10)17-18(21(17,26)27)20(34)28-12-1-2-14(24)13(8-12)19(33)32-31-16-4-3-15(25)29-30-16/h1-8,17-18H,(H,28,34)(H,30,31)(H,32,33)
InChIKeyVMEQHJFXGPZDOU-UHFFFAOYSA-N
MW580.09 g/mol
LogP6.37
Rot. Bonds6

About 2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 134418866) has the molecular formula C21H13Cl6N5O2 and a molecular weight of 580.09 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID134418866
Molecular FormulaC21H13Cl6N5O2
Molecular Weight580.09 g/mol
Exact Mass576.92
IUPAC Name2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NNc1ccc(Cl)nn1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C21H13Cl6N5O2/c22-10-5-9(6-11(23)7-10)17-18(21(17,26)27)20(34)28-12-1-2-14(24)13(8-12)19(33)32-31-16-4-3-15(25)29-30-16/h1-8,17-18H,(H,28,34)(H,30,31)(H,32,33)
InChIKeyVMEQHJFXGPZDOU-UHFFFAOYSA-N
XLogP6.37
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.09
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-[4-chloro-3-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 134418395
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[(3-chloro-2-pyridinyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 140860174
2-chloro-N-(4-chlorophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122619017
2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 146269473
2,2-dichloro-N-[4-chloro-3-[(phenylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 134418882
2,2-dichloro-N-[4-chloro-3-[(4-fluoro-2-methylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 134418019
2,2-dichloro-N-[4-chloro-3-[(2-cyanoanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 134418025
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 122630358
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 140860155
N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618295
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylcyclopropyl)benzamide
CID 122615254
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide
CID 122619229

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 134418866) is 2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is O=C(NNc1ccc(Cl)nn1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.
What is the InChIKey of 2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is VMEQHJFXGPZDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl6N5O2/c22-10-5-9(6-11(23)7-10)17-18(21(17,26)27)20(34)28-12-1-2-14(24)13(8-12)19(33)32-31-16-4-3-15(25)29-30-16/h1-8,17-18H,(H,28,34)(H,30,31)(H,32,33).
What are the key properties of 2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?
2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 580.09 g/mol, XLogP of 6.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[4-chloro-3-[[(6-chloropyridazin-3-yl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 134418866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).