trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide

C24H23ClF2N4O3S — CID 165436997

IUPACtrans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cncc(Cl)c2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)NC2CCNCC2(F)F)cc1
InChIInChI=1S/C24H23ClF2N4O3S/c25-21-12-29-11-15-1-4-16(9-19(15)21)30-23(32)20-10-18(20)14-2-5-17(6-3-14)35(33,34)31-22-7-8-28-13-24(22,26)27/h1-6,9,11-12,18,20,22,28,31H,7-8,10,13H2,(H,30,32)/t18-,20+,22?/m0/s1
InChIKeyZTHAJPGZRABKDJ-RUYIAYPLSA-N
MW520.99 g/mol
LogP3.91
Rot. Bonds6

About trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 165436997) has the molecular formula C24H23ClF2N4O3S and a molecular weight of 520.99 g/mol. Its IUPAC name is trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
PubChem CID165436997
Molecular FormulaC24H23ClF2N4O3S
Molecular Weight520.99 g/mol
Exact Mass520.11
IUPAC Nametrans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cncc(Cl)c2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)NC2CCNCC2(F)F)cc1
InChIInChI=1S/C24H23ClF2N4O3S/c25-21-12-29-11-15-1-4-16(9-19(15)21)30-23(32)20-10-18(20)14-2-5-17(6-3-14)35(33,34)31-22-7-8-28-13-24(22,26)27/h1-6,9,11-12,18,20,22,28,31H,7-8,10,13H2,(H,30,32)/t18-,20+,22?/m0/s1
InChIKeyZTHAJPGZRABKDJ-RUYIAYPLSA-N
XLogP3.91
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide (CID 165436997) is trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc2cncc(Cl)c2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)NC2CCNCC2(F)F)cc1.
What is the InChIKey of trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is ZTHAJPGZRABKDJ-RUYIAYPLSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3S/c25-21-12-29-11-15-1-4-16(9-19(15)21)30-23(32)20-10-18(20)14-2-5-17(6-3-14)35(33,34)31-22-7-8-28-13-24(22,26)27/h1-6,9,11-12,18,20,22,28,31H,7-8,10,13H2,(H,30,32)/t18-,20+,22?/m0/s1.
What are the key properties of trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 520.99 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(3,3-difluoropiperidin-4-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165436997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).