2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile

C24H19ClFN5O2 — CID 170710967

IUPAC2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
SMILESCn1ncc(-c2ccc3c(=O)[nH]cc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIInChI=1S/C24H19ClFN5O2/c1-31-23(21-17(9-28)20(33-14-3-4-14)7-19(25)22(21)26)18(11-30-31)12-2-5-15-16(6-12)13(8-27)10-29-24(15)32/h2,5-7,10-11,14H,3-4,8,27H2,1H3,(H,29,32)
InChIKeyUTESOWDSXZVOAN-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.26
Rot. Bonds5

About 2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile

2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile (PubChem CID 170710967) has the molecular formula C24H19ClFN5O2 and a molecular weight of 463.90 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
PubChem CID170710967
Molecular FormulaC24H19ClFN5O2
Molecular Weight463.90 g/mol
Exact Mass463.12
IUPAC Name2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
SMILESCn1ncc(-c2ccc3c(=O)[nH]cc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIInChI=1S/C24H19ClFN5O2/c1-31-23(21-17(9-28)20(33-14-3-4-14)7-19(25)22(21)26)18(11-30-31)12-2-5-15-16(6-12)13(8-27)10-29-24(15)32/h2,5-7,10-11,14H,3-4,8,27H2,1H3,(H,29,32)
InChIKeyUTESOWDSXZVOAN-UHFFFAOYSA-N
XLogP4.26
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile (CID 170710967) is 2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile is Cn1ncc(-c2ccc3c(=O)[nH]cc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N.
What is the InChIKey of 2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
The InChIKey is UTESOWDSXZVOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O2/c1-31-23(21-17(9-28)20(33-14-3-4-14)7-19(25)22(21)26)18(11-30-31)12-2-5-15-16(6-12)13(8-27)10-29-24(15)32/h2,5-7,10-11,14H,3-4,8,27H2,1H3,(H,29,32).
What are the key properties of 2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile has a molecular weight of 463.90 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-1-oxo-2H-isoquinolin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile is sourced from PubChem (CID 170710967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).