4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one

C27H24ClFN6O — CID 140837085

IUPAC4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(Cl)cc(-c2nnc3ccc(-c4cc(F)cc5[nH]c(=O)[nH]c45)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H24ClFN6O/c1-14-8-16(10-17(28)9-14)24-26(35-6-4-19(30)5-7-35)21-11-15(2-3-22(21)33-34-24)20-12-18(29)13-23-25(20)32-27(36)31-23/h2-3,8-13,19H,4-7,30H2,1H3,(H2,31,32,36)
InChIKeyXKIFBHKRAQQLPA-UHFFFAOYSA-N
MW502.98 g/mol
LogP5.16
Rot. Bonds3

About 4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one

4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one (PubChem CID 140837085) has the molecular formula C27H24ClFN6O and a molecular weight of 502.98 g/mol. Its IUPAC name is 4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one
PubChem CID140837085
Molecular FormulaC27H24ClFN6O
Molecular Weight502.98 g/mol
Exact Mass502.17
IUPAC Name4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(Cl)cc(-c2nnc3ccc(-c4cc(F)cc5[nH]c(=O)[nH]c45)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H24ClFN6O/c1-14-8-16(10-17(28)9-14)24-26(35-6-4-19(30)5-7-35)21-11-15(2-3-22(21)33-34-24)20-12-18(29)13-23-25(20)32-27(36)31-23/h2-3,8-13,19H,4-7,30H2,1H3,(H2,31,32,36)
InChIKeyXKIFBHKRAQQLPA-UHFFFAOYSA-N
XLogP5.16
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.98
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile
CID 140837190
1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine
CID 140837078
3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 134168288
3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide
CID 134255283
1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine
CID 135329364
4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane
CID 171804854
[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxyphenyl]-(azetidin-1-yl)methanone
CID 134255290
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070
methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate
CID 155295544
3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 140837049
4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine
CID 135329350
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one (CID 140837085) is 4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one is Cc1cc(Cl)cc(-c2nnc3ccc(-c4cc(F)cc5[nH]c(=O)[nH]c45)cc3c2N2CCC(N)CC2)c1.
What is the InChIKey of 4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one?
The InChIKey is XKIFBHKRAQQLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O/c1-14-8-16(10-17(28)9-14)24-26(35-6-4-19(30)5-7-35)21-11-15(2-3-22(21)33-34-24)20-12-18(29)13-23-25(20)32-27(36)31-23/h2-3,8-13,19H,4-7,30H2,1H3,(H2,31,32,36).
What are the key properties of 4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one?
4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one has a molecular weight of 502.98 g/mol, XLogP of 5.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 140837085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).