N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide

C23H30ClN5O2 — CID 118521865

IUPACN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(CN3CCC(C(=O)NC(C)(C)C)CC3)c2)c(Cl)nn1
InChIInChI=1S/C23H30ClN5O2/c1-15-12-19(20(24)28-27-15)22(31)25-18-7-5-6-16(13-18)14-29-10-8-17(9-11-29)21(30)26-23(2,3)4/h5-7,12-13,17H,8-11,14H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyBQFLAJAPIVRVIL-UHFFFAOYSA-N
MW443.98 g/mol
LogP3.82
Rot. Bonds5

About N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide

N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide (PubChem CID 118521865) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide
PubChem CID118521865
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC NameN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(CN3CCC(C(=O)NC(C)(C)C)CC3)c2)c(Cl)nn1
InChIInChI=1S/C23H30ClN5O2/c1-15-12-19(20(24)28-27-15)22(31)25-18-7-5-6-16(13-18)14-29-10-8-17(9-11-29)21(30)26-23(2,3)4/h5-7,12-13,17H,8-11,14H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyBQFLAJAPIVRVIL-UHFFFAOYSA-N
XLogP3.82
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide?
The IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide (CID 118521865) is N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide.
What is the SMILES notation for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide?
The canonical SMILES for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(CN3CCC(C(=O)NC(C)(C)C)CC3)c2)c(Cl)nn1.
What is the InChIKey of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide?
The InChIKey is BQFLAJAPIVRVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-15-12-19(20(24)28-27-15)22(31)25-18-7-5-6-16(13-18)14-29-10-8-17(9-11-29)21(30)26-23(2,3)4/h5-7,12-13,17H,8-11,14H2,1-4H3,(H,25,31)(H,26,30).
What are the key properties of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide?
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide has a molecular weight of 443.98 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-3-chloro-6-methylpyridazine-4-carboxamide is sourced from PubChem (CID 118521865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).