(8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H18N6S — CID 166727985

IUPAC(8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)cnc54)cc23)sn1
InChIInChI=1S/C21H18N6S/c1-12-7-19(28-27-12)21-16-9-15(5-6-17(16)25-26-21)24-18-4-2-3-14-8-13(10-22)11-23-20(14)18/h5-9,11,18,24H,2-4H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyFGFJLKAXZCWBAU-GOSISDBHSA-N
MW386.48 g/mol
LogP4.75
Rot. Bonds3

About (8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 166727985) has the molecular formula C21H18N6S and a molecular weight of 386.48 g/mol. Its IUPAC name is (8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID166727985
Molecular FormulaC21H18N6S
Molecular Weight386.48 g/mol
Exact Mass386.13
IUPAC Name(8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)cnc54)cc23)sn1
InChIInChI=1S/C21H18N6S/c1-12-7-19(28-27-12)21-16-9-15(5-6-17(16)25-26-21)24-18-4-2-3-14-8-13(10-22)11-23-20(14)18/h5-9,11,18,24H,2-4H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyFGFJLKAXZCWBAU-GOSISDBHSA-N
XLogP4.75
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156850608
5-[[3-(5-methyl-3-pyridinyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727942
(8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 166727871
(8R)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156851145
5-[[3-(cyclohexen-1-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166722571
5-[[3-(4-methylsulfonylphenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727965
5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166722544
5-[[3-(1H-indol-6-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727901
(5S)-5-[[3-(3,6-dihydro-2H-pyran-4-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 159554142
3-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-N,N-dimethylbenzamide
CID 168727961
5-[[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166722421
(8S)-2,4-dimethyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 166727717

Frequently Asked Questions

What is the IUPAC name of (8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 166727985) is (8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)cnc54)cc23)sn1.
What is the InChIKey of (8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FGFJLKAXZCWBAU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18N6S/c1-12-7-19(28-27-12)21-16-9-15(5-6-17(16)25-26-21)24-18-4-2-3-14-8-13(10-22)11-23-20(14)18/h5-9,11,18,24H,2-4H2,1H3,(H,25,26)/t18-/m1/s1.
What are the key properties of (8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 386.48 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 166727985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).