6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C23H17ClFN5O — CID 3158951

IUPAC6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1cn(Cc3c(F)cccc3Cl)c3ccccc13)C(C#N)=C(N)O2
InChIInChI=1S/C23H17ClFN5O/c1-12-20-21(14(9-26)22(27)31-23(20)29-28-12)15-10-30(19-8-3-2-5-13(15)19)11-16-17(24)6-4-7-18(16)25/h2-8,10,21H,11,27H2,1H3,(H,28,29)
InChIKeyUTKPZFHSHKCUFH-UHFFFAOYSA-N
MW433.87 g/mol
LogP4.73
Rot. Bonds3

About 6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3158951) has the molecular formula C23H17ClFN5O and a molecular weight of 433.87 g/mol. Its IUPAC name is 6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID3158951
Molecular FormulaC23H17ClFN5O
Molecular Weight433.87 g/mol
Exact Mass433.11
IUPAC Name6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1cn(Cc3c(F)cccc3Cl)c3ccccc13)C(C#N)=C(N)O2
InChIInChI=1S/C23H17ClFN5O/c1-12-20-21(14(9-26)22(27)31-23(20)29-28-12)15-10-30(19-8-3-2-5-13(15)19)11-16-17(24)6-4-7-18(16)25/h2-8,10,21H,11,27H2,1H3,(H,28,29)
InChIKeyUTKPZFHSHKCUFH-UHFFFAOYSA-N
XLogP4.73
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906052
6-amino-4-[1-[(2-chlorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3996432
6-amino-4-[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4266004
methyl 2-[3-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]indol-1-yl]acetate
CID 1096208
6-amino-3-methyl-4-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3158957
6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4283985
2-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3360331
2-[3-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 5029079
2-[3-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-7-ethylindol-1-yl]acetamide
CID 5217490
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
6-amino-4-[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4320524
(4R)-6-amino-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1316762

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3158951) is 6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1C(c1cn(Cc3c(F)cccc3Cl)c3ccccc13)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is UTKPZFHSHKCUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O/c1-12-20-21(14(9-26)22(27)31-23(20)29-28-12)15-10-30(19-8-3-2-5-13(15)19)11-16-17(24)6-4-7-18(16)25/h2-8,10,21H,11,27H2,1H3,(H,28,29).
What are the key properties of 6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 433.87 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3158951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).