N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide

C23H25ClFN7O2 — CID 163666541

IUPACN-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3CO)ccn2)CC1
InChIInChI=1S/C23H25ClFN7O2/c1-31-6-8-32(9-7-31)13-23(34)28-22-11-16(4-5-26-22)27-20-12-19(29-30-21(20)14-33)17-10-15(24)2-3-18(17)25/h2-5,10-12,33H,6-9,13-14H2,1H3,(H2,26,27,28,29,34)
InChIKeyIYYVRSUGNLDSCE-UHFFFAOYSA-N
MW485.95 g/mol
LogP2.75
Rot. Bonds7

About N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 163666541) has the molecular formula C23H25ClFN7O2 and a molecular weight of 485.95 g/mol. Its IUPAC name is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID163666541
Molecular FormulaC23H25ClFN7O2
Molecular Weight485.95 g/mol
Exact Mass485.17
IUPAC NameN-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3CO)ccn2)CC1
InChIInChI=1S/C23H25ClFN7O2/c1-31-6-8-32(9-7-31)13-23(34)28-22-11-16(4-5-26-22)27-20-12-19(29-30-21(20)14-33)17-10-15(24)2-3-18(17)25/h2-5,10-12,33H,6-9,13-14H2,1H3,(H2,26,27,28,29,34)
InChIKeyIYYVRSUGNLDSCE-UHFFFAOYSA-N
XLogP2.75
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 163666541) is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3CO)ccn2)CC1.
What is the InChIKey of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is IYYVRSUGNLDSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN7O2/c1-31-6-8-32(9-7-31)13-23(34)28-22-11-16(4-5-26-22)27-20-12-19(29-30-21(20)14-33)17-10-15(24)2-3-18(17)25/h2-5,10-12,33H,6-9,13-14H2,1H3,(H2,26,27,28,29,34).
What are the key properties of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 485.95 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 163666541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).