N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide

C22H23ClFN7O — CID 163549313

IUPACN-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide
SMILESCc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc(NC(=O)CN2CCNCC2)c1
InChIInChI=1S/C22H23ClFN7O/c1-14-19(12-20(30-29-14)17-10-15(23)2-3-18(17)24)27-16-4-5-26-21(11-16)28-22(32)13-31-8-6-25-7-9-31/h2-5,10-12,25H,6-9,13H2,1H3,(H2,26,27,28,30,32)
InChIKeyFHSCSRVTEPNKGX-UHFFFAOYSA-N
MW455.93 g/mol
LogP3.23
Rot. Bonds6

About N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide

N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide (PubChem CID 163549313) has the molecular formula C22H23ClFN7O and a molecular weight of 455.93 g/mol. Its IUPAC name is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide
PubChem CID163549313
Molecular FormulaC22H23ClFN7O
Molecular Weight455.93 g/mol
Exact Mass455.16
IUPAC NameN-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide
SMILESCc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc(NC(=O)CN2CCNCC2)c1
InChIInChI=1S/C22H23ClFN7O/c1-14-19(12-20(30-29-14)17-10-15(23)2-3-18(17)24)27-16-4-5-26-21(11-16)28-22(32)13-31-8-6-25-7-9-31/h2-5,10-12,25H,6-9,13H2,1H3,(H2,26,27,28,30,32)
InChIKeyFHSCSRVTEPNKGX-UHFFFAOYSA-N
XLogP3.23
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide?
The IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide (CID 163549313) is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide is Cc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc(NC(=O)CN2CCNCC2)c1.
What is the InChIKey of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide?
The InChIKey is FHSCSRVTEPNKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN7O/c1-14-19(12-20(30-29-14)17-10-15(23)2-3-18(17)24)27-16-4-5-26-21(11-16)28-22(32)13-31-8-6-25-7-9-31/h2-5,10-12,25H,6-9,13H2,1H3,(H2,26,27,28,30,32).
What are the key properties of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide?
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide has a molecular weight of 455.93 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 163549313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).