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

C17H18FN7OS — CID 138591346

IUPAC(3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3nnc(NC(=O)N4CC[C@H](N)[C@H](F)C4)cc3c2)s1
InChIInChI=1S/C17H18FN7OS/c1-9-21-24-16(27-9)10-2-3-14-11(6-10)7-15(23-22-14)20-17(26)25-5-4-13(19)12(18)8-25/h2-3,6-7,12-13H,4-5,8,19H2,1H3,(H,20,23,26)/t12-,13+/m1/s1
InChIKeyLNSVAOQECPQWIE-OLZOCXBDSA-N
MW387.44 g/mol
LogP2.36
Rot. Bonds2

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

(3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide (PubChem CID 138591346) has the molecular formula C17H18FN7OS and a molecular weight of 387.44 g/mol. Its IUPAC name is (3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide
PubChem CID138591346
Molecular FormulaC17H18FN7OS
Molecular Weight387.44 g/mol
Exact Mass387.13
IUPAC Name(3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3nnc(NC(=O)N4CC[C@H](N)[C@H](F)C4)cc3c2)s1
InChIInChI=1S/C17H18FN7OS/c1-9-21-24-16(27-9)10-2-3-14-11(6-10)7-15(23-22-14)20-17(26)25-5-4-13(19)12(18)8-25/h2-3,6-7,12-13H,4-5,8,19H2,1H3,(H,20,23,26)/t12-,13+/m1/s1
InChIKeyLNSVAOQECPQWIE-OLZOCXBDSA-N
XLogP2.36
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138559085
(1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138590099
1-(2,2-difluoroethyl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-4-carboxamide
CID 138586733
N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-2-pyrrolidin-1-ylacetamide
CID 138590861
N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 138586932
4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138580178
(3S,4S)-3-fluoro-4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138559175
2-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138590328
(3S,4S)-4-amino-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]piperidine-1-carboxamide
CID 138589649
4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]piperidine-1-carboxamide
CID 138588241
4-(2-fluoroethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]piperidine-1-carboxamide
CID 138588499
(5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580214

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide?
The IUPAC name of (3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide (CID 138591346) is (3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for (3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide is Cc1nnc(-c2ccc3nnc(NC(=O)N4CC[C@H](N)[C@H](F)C4)cc3c2)s1.
What is the InChIKey of (3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide?
The InChIKey is LNSVAOQECPQWIE-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H18FN7OS/c1-9-21-24-16(27-9)10-2-3-14-11(6-10)7-15(23-22-14)20-17(26)25-5-4-13(19)12(18)8-25/h2-3,6-7,12-13H,4-5,8,19H2,1H3,(H,20,23,26)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide?
(3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138591346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).