4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide

C21H24F2N6O2 — CID 138580180

IUPAC4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CCC(NC(CF)CF)CC4)cc3c2)o1
InChIInChI=1S/C21H24F2N6O2/c1-13-27-28-20(31-13)14-2-3-15-12-24-19(9-16(15)8-14)26-21(30)29-6-4-17(5-7-29)25-18(10-22)11-23/h2-3,8-9,12,17-18,25H,4-7,10-11H2,1H3,(H,24,26,30)
InChIKeyNHDUSUZSGXFYGO-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.49
Rot. Bonds6

About 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide

4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide (PubChem CID 138580180) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
PubChem CID138580180
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CCC(NC(CF)CF)CC4)cc3c2)o1
InChIInChI=1S/C21H24F2N6O2/c1-13-27-28-20(31-13)14-2-3-15-12-24-19(9-16(15)8-14)26-21(30)29-6-4-17(5-7-29)25-18(10-22)11-23/h2-3,8-9,12,17-18,25H,4-7,10-11H2,1H3,(H,24,26,30)
InChIKeyNHDUSUZSGXFYGO-UHFFFAOYSA-N
XLogP3.49
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide (CID 138580180) is 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)N4CCC(NC(CF)CF)CC4)cc3c2)o1.
What is the InChIKey of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The InChIKey is NHDUSUZSGXFYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-13-27-28-20(31-13)14-2-3-15-12-24-19(9-16(15)8-14)26-21(30)29-6-4-17(5-7-29)25-18(10-22)11-23/h2-3,8-9,12,17-18,25H,4-7,10-11H2,1H3,(H,24,26,30).
What are the key properties of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138580180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).