6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

C23H20ClF2N3O3S — CID 169423132

IUPAC6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2(F)F)Cc2ccc(Cl)cc21
InChIInChI=1S/C23H20ClF2N3O3S/c24-17-6-5-15-11-29(33(31,32)13-16-8-23(16,25)26)12-20(19(15)7-17)22(30)28-21-10-27-9-14-3-1-2-4-18(14)21/h1-7,9-10,16,20H,8,11-13H2,(H,28,30)
InChIKeyNGOIOCGDODESQR-UHFFFAOYSA-N
MW491.95 g/mol
LogP4.41
Rot. Bonds5

About 6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 169423132) has the molecular formula C23H20ClF2N3O3S and a molecular weight of 491.95 g/mol. Its IUPAC name is 6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID169423132
Molecular FormulaC23H20ClF2N3O3S
Molecular Weight491.95 g/mol
Exact Mass491.09
IUPAC Name6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2(F)F)Cc2ccc(Cl)cc21
InChIInChI=1S/C23H20ClF2N3O3S/c24-17-6-5-15-11-29(33(31,32)13-16-8-23(16,25)26)12-20(19(15)7-17)22(30)28-21-10-27-9-14-3-1-2-4-18(14)21/h1-7,9-10,16,20H,8,11-13H2,(H,28,30)
InChIKeyNGOIOCGDODESQR-UHFFFAOYSA-N
XLogP4.41
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 169423132) is 6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2(F)F)Cc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is NGOIOCGDODESQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3S/c24-17-6-5-15-11-29(33(31,32)13-16-8-23(16,25)26)12-20(19(15)7-17)22(30)28-21-10-27-9-14-3-1-2-4-18(14)21/h1-7,9-10,16,20H,8,11-13H2,(H,28,30).
What are the key properties of 6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 491.95 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 169423132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).