1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine

C23H22ClFN6 — CID 135329364

IUPAC1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine
SMILESCc1cc(F)cc(-c2cnnc(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C23H22ClFN6/c1-13-8-14(10-16(25)9-13)18-12-27-30-21(22(18)31-6-4-17(26)5-7-31)23-28-19-3-2-15(24)11-20(19)29-23/h2-3,8-12,17H,4-7,26H2,1H3,(H,28,29)
InChIKeyUHPPYUNDJACSOI-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.72
Rot. Bonds3

About 1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine

1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine (PubChem CID 135329364) has the molecular formula C23H22ClFN6 and a molecular weight of 436.92 g/mol. Its IUPAC name is 1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine
PubChem CID135329364
Molecular FormulaC23H22ClFN6
Molecular Weight436.92 g/mol
Exact Mass436.16
IUPAC Name1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine
SMILESCc1cc(F)cc(-c2cnnc(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C23H22ClFN6/c1-13-8-14(10-16(25)9-13)18-12-27-30-21(22(18)31-6-4-17(26)5-7-31)23-28-19-3-2-15(24)11-20(19)29-23/h2-3,8-12,17H,4-7,26H2,1H3,(H,28,29)
InChIKeyUHPPYUNDJACSOI-UHFFFAOYSA-N
XLogP4.72
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane
CID 171804854
N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine
CID 166167973
1-[3-(3,5-dimethylphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164623072
4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine
CID 135329350
6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole
CID 167213577
2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171804753
4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-(1H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amine
CID 135329336
tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 171804636
4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxamide
CID 146450396
(3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol
CID 158573382
4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one
CID 140837085
2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile
CID 135329391

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine?
The IUPAC name of 1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine (CID 135329364) is 1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine.
What is the SMILES notation for 1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine?
The canonical SMILES for 1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine is Cc1cc(F)cc(-c2cnnc(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(N)CC2)c1.
What is the InChIKey of 1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine?
The InChIKey is UHPPYUNDJACSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6/c1-13-8-14(10-16(25)9-13)18-12-27-30-21(22(18)31-6-4-17(26)5-7-31)23-28-19-3-2-15(24)11-20(19)29-23/h2-3,8-12,17H,4-7,26H2,1H3,(H,28,29).
What are the key properties of 1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine?
1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine has a molecular weight of 436.92 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine is sourced from PubChem (CID 135329364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).