N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide

C22H29ClN6O2 — CID 123417501

IUPACN-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCC1(CNc2cnnc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)c2)CCOCC1
InChIInChI=1S/C22H29ClN6O2/c1-22(4-7-31-8-5-22)14-26-16-9-19(29-27-12-16)17-10-20(25-13-18(17)23)28-21(30)15-3-2-6-24-11-15/h9-10,12-13,15,24H,2-8,11,14H2,1H3,(H,26,29)(H,25,28,30)
InChIKeyUQMIOJKGAMNCSF-UHFFFAOYSA-N
MW444.97 g/mol
LogP3.36
Rot. Bonds6

About N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide

N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 123417501) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID123417501
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC NameN-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCC1(CNc2cnnc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)c2)CCOCC1
InChIInChI=1S/C22H29ClN6O2/c1-22(4-7-31-8-5-22)14-26-16-9-19(29-27-12-16)17-10-20(25-13-18(17)23)28-21(30)15-3-2-6-24-11-15/h9-10,12-13,15,24H,2-8,11,14H2,1H3,(H,26,29)(H,25,28,30)
InChIKeyUQMIOJKGAMNCSF-UHFFFAOYSA-N
XLogP3.36
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 123417501) is N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide is CC1(CNc2cnnc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)c2)CCOCC1.
What is the InChIKey of N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is UQMIOJKGAMNCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-22(4-7-31-8-5-22)14-26-16-9-19(29-27-12-16)17-10-20(25-13-18(17)23)28-21(30)15-3-2-6-24-11-15/h9-10,12-13,15,24H,2-8,11,14H2,1H3,(H,26,29)(H,25,28,30).
What are the key properties of N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide?
N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 444.97 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 123417501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).