2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide

C23H20ClN5O — CID 172536922

IUPAC2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCn1ncc(C2CC2C(=O)Nc2cc3cc(C4(C#N)CC45CC5)ccc3cn2)c1Cl
InChIInChI=1S/C23H20ClN5O/c1-29-20(24)18(10-27-29)16-8-17(16)21(30)28-19-7-14-6-15(3-2-13(14)9-26-19)23(12-25)11-22(23)4-5-22/h2-3,6-7,9-10,16-17H,4-5,8,11H2,1H3,(H,26,28,30)
InChIKeyMPSCWCBXHHEAPL-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.31
Rot. Bonds4

About 2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide

2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 172536922) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID172536922
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCn1ncc(C2CC2C(=O)Nc2cc3cc(C4(C#N)CC45CC5)ccc3cn2)c1Cl
InChIInChI=1S/C23H20ClN5O/c1-29-20(24)18(10-27-29)16-8-17(16)21(30)28-19-7-14-6-15(3-2-13(14)9-26-19)23(12-25)11-22(23)4-5-22/h2-3,6-7,9-10,16-17H,4-5,8,11H2,1H3,(H,26,28,30)
InChIKeyMPSCWCBXHHEAPL-UHFFFAOYSA-N
XLogP4.31
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2S)-N-[6-[(2R)-2-cyanospiro[2.2]pentan-2-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 172536844
N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 172536875
N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 172536672
N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide
CID 172536502
N-[6-[(2S)-2-cyanospiro[2.2]pentan-2-yl]-7-fluoroisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 175855736
N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 170538519
trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 163277642
N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide
CID 163277676
N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 175855808
trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 172536323
(2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide
CID 121248088
cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 140921119

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 172536922) is 2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide is Cn1ncc(C2CC2C(=O)Nc2cc3cc(C4(C#N)CC45CC5)ccc3cn2)c1Cl.
What is the InChIKey of 2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is MPSCWCBXHHEAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-29-20(24)18(10-27-29)16-8-17(16)21(30)28-19-7-14-6-15(3-2-13(14)9-26-19)23(12-25)11-22(23)4-5-22/h2-3,6-7,9-10,16-17H,4-5,8,11H2,1H3,(H,26,28,30).
What are the key properties of 2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 417.90 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-methylpyrazol-4-yl)-N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 172536922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).