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

C18H15IN4 — CID 156850650

IUPAC(5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C18H15IN4/c19-18-15-9-13(5-7-17(15)22-23-18)21-16-3-1-2-12-8-11(10-20)4-6-14(12)16/h4-9,16,21H,1-3H2,(H,22,23)/t16-/m0/s1
InChIKeyVTDRDDZPLKRKIN-INIZCTEOSA-N
MW414.25 g/mol
LogP4.53
Rot. Bonds2

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

(5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 156850650) has the molecular formula C18H15IN4 and a molecular weight of 414.25 g/mol. Its IUPAC name is (5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID156850650
Molecular FormulaC18H15IN4
Molecular Weight414.25 g/mol
Exact Mass414.03
IUPAC Name(5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C18H15IN4/c19-18-15-9-13(5-7-17(15)22-23-18)21-16-3-1-2-12-8-11(10-20)4-6-14(12)16/h4-9,16,21H,1-3H2,(H,22,23)/t16-/m0/s1
InChIKeyVTDRDDZPLKRKIN-INIZCTEOSA-N
XLogP4.53
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of (5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 156850650) is (5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for (5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is N#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2n[nH]c(I)c2c1.
What is the InChIKey of (5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is VTDRDDZPLKRKIN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15IN4/c19-18-15-9-13(5-7-17(15)22-23-18)21-16-3-1-2-12-8-11(10-20)4-6-14(12)16/h4-9,16,21H,1-3H2,(H,22,23)/t16-/m0/s1.
What are the key properties of (5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
(5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 414.25 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 156850650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).