trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide

C24H18ClFN4O3S — CID 155370570

IUPACtrans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cncc(Cl)c2c1F)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C24H18ClFN4O3S/c25-19-13-27-12-15-6-9-20(23(26)22(15)19)29-24(31)18-11-17(18)14-4-7-16(8-5-14)34(32,33)30-21-3-1-2-10-28-21/h1-10,12-13,17-18H,11H2,(H,28,30)(H,29,31)/t17-,18+/m0/s1
InChIKeyAYVYQJGCRVGNMQ-ZWKOTPCHSA-N
MW496.95 g/mol
LogP4.97
Rot. Bonds6

About trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 155370570) has the molecular formula C24H18ClFN4O3S and a molecular weight of 496.95 g/mol. Its IUPAC name is trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
PubChem CID155370570
Molecular FormulaC24H18ClFN4O3S
Molecular Weight496.95 g/mol
Exact Mass496.08
IUPAC Nametrans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cncc(Cl)c2c1F)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C24H18ClFN4O3S/c25-19-13-27-12-15-6-9-20(23(26)22(15)19)29-24(31)18-11-17(18)14-4-7-16(8-5-14)34(32,33)30-21-3-1-2-10-28-21/h1-10,12-13,17-18H,11H2,(H,28,30)(H,29,31)/t17-,18+/m0/s1
InChIKeyAYVYQJGCRVGNMQ-ZWKOTPCHSA-N
XLogP4.97
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide
CID 10029343
(1R)-N-(4-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 142446822
(1R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(5-fluoro-2-pyridinyl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 146477965
(1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
CID 146477976
(1R)-2-[4-[(5-fluoropyrimidin-2-yl)sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide
CID 146478001
(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
CID 146478003
(1R)-N-(4-cyanoisoquinolin-6-yl)-2-[4-[(5-fluoropyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 148292526
(1R)-2-[4-[(5-fluoro-2-pyridinyl)sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide
CID 165437009
(1R)-2-[3-fluoro-4-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide
CID 142446873
(1R)-N-(5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 142447068
(1R)-N-(5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 146477924
trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 165436997

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide (CID 155370570) is trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc2cncc(Cl)c2c1F)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is AYVYQJGCRVGNMQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H18ClFN4O3S/c25-19-13-27-12-15-6-9-20(23(26)22(15)19)29-24(31)18-11-17(18)14-4-7-16(8-5-14)34(32,33)30-21-3-1-2-10-28-21/h1-10,12-13,17-18H,11H2,(H,28,30)(H,29,31)/t17-,18+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 496.95 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 155370570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).