(8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H14BrN5 — CID 156850608

IUPAC(8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cnc2c(c1)CCC[C@@H]2Nc1ccc2n[nH]c(Br)c2c1
InChIInChI=1S/C17H14BrN5/c18-17-13-7-12(4-5-14(13)22-23-17)21-15-3-1-2-11-6-10(8-19)9-20-16(11)15/h4-7,9,15,21H,1-3H2,(H,22,23)/t15-/m0/s1
InChIKeyIFQIMFQAPYTKNA-HNNXBMFYSA-N
MW368.24 g/mol
LogP4.08
Rot. Bonds2

About (8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 156850608) has the molecular formula C17H14BrN5 and a molecular weight of 368.24 g/mol. Its IUPAC name is (8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID156850608
Molecular FormulaC17H14BrN5
Molecular Weight368.24 g/mol
Exact Mass367.04
IUPAC Name(8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cnc2c(c1)CCC[C@@H]2Nc1ccc2n[nH]c(Br)c2c1
InChIInChI=1S/C17H14BrN5/c18-17-13-7-12(4-5-14(13)22-23-17)21-15-3-1-2-11-6-10(8-19)9-20-16(11)15/h4-7,9,15,21H,1-3H2,(H,22,23)/t15-/m0/s1
InChIKeyIFQIMFQAPYTKNA-HNNXBMFYSA-N
XLogP4.08
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 156850608) is (8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cnc2c(c1)CCC[C@@H]2Nc1ccc2n[nH]c(Br)c2c1.
What is the InChIKey of (8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is IFQIMFQAPYTKNA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14BrN5/c18-17-13-7-12(4-5-14(13)22-23-17)21-15-3-1-2-11-6-10(8-19)9-20-16(11)15/h4-7,9,15,21H,1-3H2,(H,22,23)/t15-/m0/s1.
What are the key properties of (8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 368.24 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 156850608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).