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

C18H19FN6OS — CID 138559085

IUPAC(3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CC[C@@H](N)[C@H](F)C4)cc3c2)s1
InChIInChI=1S/C18H19FN6OS/c1-10-23-24-17(27-10)11-2-3-12-8-21-16(7-13(12)6-11)22-18(26)25-5-4-15(20)14(19)9-25/h2-3,6-8,14-15H,4-5,9,20H2,1H3,(H,21,22,26)/t14-,15-/m1/s1
InChIKeyBFNNBSKNGPXKKS-HUUCEWRRSA-N
MW386.46 g/mol
LogP2.96
Rot. Bonds2

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

(3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide (PubChem CID 138559085) has the molecular formula C18H19FN6OS and a molecular weight of 386.46 g/mol. Its IUPAC name is (3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
PubChem CID138559085
Molecular FormulaC18H19FN6OS
Molecular Weight386.46 g/mol
Exact Mass386.13
IUPAC Name(3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CC[C@@H](N)[C@H](F)C4)cc3c2)s1
InChIInChI=1S/C18H19FN6OS/c1-10-23-24-17(27-10)11-2-3-12-8-21-16(7-13(12)6-11)22-18(26)25-5-4-15(20)14(19)9-25/h2-3,6-8,14-15H,4-5,9,20H2,1H3,(H,21,22,26)/t14-,15-/m1/s1
InChIKeyBFNNBSKNGPXKKS-HUUCEWRRSA-N
XLogP2.96
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The IUPAC name of (3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide (CID 138559085) is (3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for (3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)N4CC[C@@H](N)[C@H](F)C4)cc3c2)s1.
What is the InChIKey of (3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The InChIKey is BFNNBSKNGPXKKS-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H19FN6OS/c1-10-23-24-17(27-10)11-2-3-12-8-21-16(7-13(12)6-11)22-18(26)25-5-4-15(20)14(19)9-25/h2-3,6-8,14-15H,4-5,9,20H2,1H3,(H,21,22,26)/t14-,15-/m1/s1.
What are the key properties of (3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
(3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138559085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).