4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide

C22H25F2N5O2 — CID 138559122

IUPAC4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)N4CCC(N(C)CC(F)F)CC4)cc3c2)o1
InChIInChI=1S/C22H25F2N5O2/c1-14-25-12-19(31-14)15-3-4-16-11-26-21(10-17(16)9-15)27-22(30)29-7-5-18(6-8-29)28(2)13-20(23)24/h3-4,9-12,18,20H,5-8,13H2,1-2H3,(H,26,27,30)
InChIKeyFXOLJHGFLVNICS-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.39
Rot. Bonds5

About 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide

4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide (PubChem CID 138559122) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide
PubChem CID138559122
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)N4CCC(N(C)CC(F)F)CC4)cc3c2)o1
InChIInChI=1S/C22H25F2N5O2/c1-14-25-12-19(31-14)15-3-4-16-11-26-21(10-17(16)9-15)27-22(30)29-7-5-18(6-8-29)28(2)13-20(23)24/h3-4,9-12,18,20H,5-8,13H2,1-2H3,(H,26,27,30)
InChIKeyFXOLJHGFLVNICS-UHFFFAOYSA-N
XLogP4.39
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide (CID 138559122) is 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide is Cc1ncc(-c2ccc3cnc(NC(=O)N4CCC(N(C)CC(F)F)CC4)cc3c2)o1.
What is the InChIKey of 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The InChIKey is FXOLJHGFLVNICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-14-25-12-19(31-14)15-3-4-16-11-26-21(10-17(16)9-15)27-22(30)29-7-5-18(6-8-29)28(2)13-20(23)24/h3-4,9-12,18,20H,5-8,13H2,1-2H3,(H,26,27,30).
What are the key properties of 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138559122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).