4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide

C20H22F2N6OS — CID 138559144

IUPAC4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CCC(NCC(F)F)CC4)cc3c2)s1
InChIInChI=1S/C20H22F2N6OS/c1-12-26-27-19(30-12)13-2-3-14-10-24-18(9-15(14)8-13)25-20(29)28-6-4-16(5-7-28)23-11-17(21)22/h2-3,8-10,16-17,23H,4-7,11H2,1H3,(H,24,25,29)
InChIKeyLREXWBIKOHBWRQ-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.91
Rot. Bonds5

About 4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide

4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide (PubChem CID 138559144) has the molecular formula C20H22F2N6OS and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
PubChem CID138559144
Molecular FormulaC20H22F2N6OS
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CCC(NCC(F)F)CC4)cc3c2)s1
InChIInChI=1S/C20H22F2N6OS/c1-12-26-27-19(30-12)13-2-3-14-10-24-18(9-15(14)8-13)25-20(29)28-6-4-16(5-7-28)23-11-17(21)22/h2-3,8-10,16-17,23H,4-7,11H2,1H3,(H,24,25,29)
InChIKeyLREXWBIKOHBWRQ-UHFFFAOYSA-N
XLogP3.91
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide (CID 138559144) is 4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)N4CCC(NCC(F)F)CC4)cc3c2)s1.
What is the InChIKey of 4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The InChIKey is LREXWBIKOHBWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6OS/c1-12-26-27-19(30-12)13-2-3-14-10-24-18(9-15(14)8-13)25-20(29)28-6-4-16(5-7-28)23-11-17(21)22/h2-3,8-10,16-17,23H,4-7,11H2,1H3,(H,24,25,29).
What are the key properties of 4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138559144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).