6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid

C22H26ClN5O3 — CID 165119757

IUPAC6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid
SMILESCc1cc([C@H]2C[C@@H]2NC(=O)N(C)[C@@H]2CCCN(c3cc(C(=O)O)cnn3)C2)ccc1Cl
InChIInChI=1S/C22H26ClN5O3/c1-13-8-14(5-6-18(13)23)17-10-19(17)25-22(31)27(2)16-4-3-7-28(12-16)20-9-15(21(29)30)11-24-26-20/h5-6,8-9,11,16-17,19H,3-4,7,10,12H2,1-2H3,(H,25,31)(H,29,30)/t16-,17-,19+/m1/s1
InChIKeyCEDWQSRNBBYSJB-LMMKCTJWSA-N
MW443.94 g/mol
LogP3.30
Rot. Bonds5

About 6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid

6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid (PubChem CID 165119757) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid
PubChem CID165119757
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid
SMILESCc1cc([C@H]2C[C@@H]2NC(=O)N(C)[C@@H]2CCCN(c3cc(C(=O)O)cnn3)C2)ccc1Cl
InChIInChI=1S/C22H26ClN5O3/c1-13-8-14(5-6-18(13)23)17-10-19(17)25-22(31)27(2)16-4-3-7-28(12-16)20-9-15(21(29)30)11-24-26-20/h5-6,8-9,11,16-17,19H,3-4,7,10,12H2,1-2H3,(H,25,31)(H,29,30)/t16-,17-,19+/m1/s1
InChIKeyCEDWQSRNBBYSJB-LMMKCTJWSA-N
XLogP3.30
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119629
3-[(1S,2R)-2-(3-bromo-4-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119669
3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119891
3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
CID 165120025
3-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119594
1-[(3R)-1-(5-aminopyridazin-3-yl)piperidin-3-yl]-3-[(4-chloro-3-methylphenyl)methyl]-1-methylurea
CID 165119846
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119949
3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 136581356
3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea
CID 165119795
1-cyclopropyl-3-[(1R,2S)-2-(4-fluoro-3-methylphenyl)cyclopropyl]-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
CID 165119743
3-[(2S)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
CID 165120101
3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea
CID 165120122

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid?
The IUPAC name of 6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid (CID 165119757) is 6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid.
What is the SMILES notation for 6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid?
The canonical SMILES for 6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid is Cc1cc([C@H]2C[C@@H]2NC(=O)N(C)[C@@H]2CCCN(c3cc(C(=O)O)cnn3)C2)ccc1Cl.
What is the InChIKey of 6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid?
The InChIKey is CEDWQSRNBBYSJB-LMMKCTJWSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-13-8-14(5-6-18(13)23)17-10-19(17)25-22(31)27(2)16-4-3-7-28(12-16)20-9-15(21(29)30)11-24-26-20/h5-6,8-9,11,16-17,19H,3-4,7,10,12H2,1-2H3,(H,25,31)(H,29,30)/t16-,17-,19+/m1/s1.
What are the key properties of 6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid?
6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid has a molecular weight of 443.94 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid is sourced from PubChem (CID 165119757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).