6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

C24H21ClFN5O — CID 156906211

IUPAC6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCn1ccc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)n1
InChIInChI=1S/C24H21ClFN5O/c1-30-7-6-19(29-30)13-31-12-16-2-4-17(25)8-20(16)22(14-31)24(32)28-23-11-27-10-15-3-5-18(26)9-21(15)23/h2-11,22H,12-14H2,1H3,(H,28,32)
InChIKeyPPTMIVBWSXGWRF-UHFFFAOYSA-N
MW449.92 g/mol
LogP4.50
Rot. Bonds4

About 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906211) has the molecular formula C24H21ClFN5O and a molecular weight of 449.92 g/mol. Its IUPAC name is 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906211
Molecular FormulaC24H21ClFN5O
Molecular Weight449.92 g/mol
Exact Mass449.14
IUPAC Name6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCn1ccc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)n1
InChIInChI=1S/C24H21ClFN5O/c1-30-7-6-19(29-30)13-31-12-16-2-4-17(25)8-20(16)22(14-31)24(32)28-23-11-27-10-15-3-5-18(26)9-21(15)23/h2-11,22H,12-14H2,1H3,(H,28,32)
InChIKeyPPTMIVBWSXGWRF-UHFFFAOYSA-N
XLogP4.50
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906211) is 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is Cn1ccc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)n1.
What is the InChIKey of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is PPTMIVBWSXGWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O/c1-30-7-6-19(29-30)13-31-12-16-2-4-17(25)8-20(16)22(14-31)24(32)28-23-11-27-10-15-3-5-18(26)9-21(15)23/h2-11,22H,12-14H2,1H3,(H,28,32).
What are the key properties of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 449.92 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).