N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride

C26H32ClF2N5O — CID 67447996

IUPACN-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride
SMILESCc1c(-c2ccc(C#N)cc2)nnc(N2CCC(N(C)C(=O)C3CCC(F)(F)CC3)CC2)c1C.Cl
InChIInChI=1S/C26H31F2N5O.ClH/c1-17-18(2)24(31-30-23(17)20-6-4-19(16-29)5-7-20)33-14-10-22(11-15-33)32(3)25(34)21-8-12-26(27,28)13-9-21;/h4-7,21-22H,8-15H2,1-3H3;1H
InChIKeyZSRNMPQOOKVCMN-UHFFFAOYSA-N
MW504.03 g/mol
LogP5.31
Rot. Bonds4

About N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride

N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride (PubChem CID 67447996) has the molecular formula C26H32ClF2N5O and a molecular weight of 504.03 g/mol. Its IUPAC name is N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride
PubChem CID67447996
Molecular FormulaC26H32ClF2N5O
Molecular Weight504.03 g/mol
Exact Mass503.23
IUPAC NameN-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride
SMILESCc1c(-c2ccc(C#N)cc2)nnc(N2CCC(N(C)C(=O)C3CCC(F)(F)CC3)CC2)c1C.Cl
InChIInChI=1S/C26H31F2N5O.ClH/c1-17-18(2)24(31-30-23(17)20-6-4-19(16-29)5-7-20)33-14-10-22(11-15-33)32(3)25(34)21-8-12-26(27,28)13-9-21;/h4-7,21-22H,8-15H2,1-3H3;1H
InChIKeyZSRNMPQOOKVCMN-UHFFFAOYSA-N
XLogP5.31
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride (CID 67447996) is N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride is Cc1c(-c2ccc(C#N)cc2)nnc(N2CCC(N(C)C(=O)C3CCC(F)(F)CC3)CC2)c1C.Cl.
What is the InChIKey of N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride?
The InChIKey is ZSRNMPQOOKVCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O.ClH/c1-17-18(2)24(31-30-23(17)20-6-4-19(16-29)5-7-20)33-14-10-22(11-15-33)32(3)25(34)21-8-12-26(27,28)13-9-21;/h4-7,21-22H,8-15H2,1-3H3;1H.
What are the key properties of N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride?
N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride has a molecular weight of 504.03 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 67447996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).