6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine

C36H36Cl2F2N6S — CID 159937550

IUPAC6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine
SMILESCSCCCNc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12.Fc1c(Cl)c(-c2ccccc2)cc2c(NCC3CCCC3)n[nH]c12
InChIInChI=1S/C19H19ClFN3.C17H17ClFN3S/c20-16-14(13-8-2-1-3-9-13)10-15-18(17(16)21)23-24-19(15)22-11-12-6-4-5-7-12;1-23-9-5-8-20-17-13-10-12(11-6-3-2-4-7-11)14(18)15(19)16(13)21-22-17/h1-3,8-10,12H,4-7,11H2,(H2,22,23,24);2-4,6-7,10H,5,8-9H2,1H3,(H2,20,21,22)
InChIKeyOALIUNOOWANTHI-UHFFFAOYSA-N
MW693.70 g/mol
LogP10.81
Rot. Bonds10

About 6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine

6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine (PubChem CID 159937550) has the molecular formula C36H36Cl2F2N6S and a molecular weight of 693.70 g/mol. Its IUPAC name is 6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine.

Molecular Properties

Compound Name6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine
PubChem CID159937550
Molecular FormulaC36H36Cl2F2N6S
Molecular Weight693.70 g/mol
Exact Mass692.21
IUPAC Name6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine
SMILESCSCCCNc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12.Fc1c(Cl)c(-c2ccccc2)cc2c(NCC3CCCC3)n[nH]c12
InChIInChI=1S/C19H19ClFN3.C17H17ClFN3S/c20-16-14(13-8-2-1-3-9-13)10-15-18(17(16)21)23-24-19(15)22-11-12-6-4-5-7-12;1-23-9-5-8-20-17-13-10-12(11-6-3-2-4-7-11)14(18)15(19)16(13)21-22-17/h1-3,8-10,12H,4-7,11H2,(H2,22,23,24);2-4,6-7,10H,5,8-9H2,1H3,(H2,20,21,22)
InChIKeyOALIUNOOWANTHI-UHFFFAOYSA-N
XLogP10.81
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 510.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine?
The IUPAC name of 6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine (CID 159937550) is 6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine.
What is the SMILES notation for 6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine?
The canonical SMILES for 6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine is CSCCCNc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12.Fc1c(Cl)c(-c2ccccc2)cc2c(NCC3CCCC3)n[nH]c12.
What is the InChIKey of 6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine?
The InChIKey is OALIUNOOWANTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3.C17H17ClFN3S/c20-16-14(13-8-2-1-3-9-13)10-15-18(17(16)21)23-24-19(15)22-11-12-6-4-5-7-12;1-23-9-5-8-20-17-13-10-12(11-6-3-2-4-7-11)14(18)15(19)16(13)21-22-17/h1-3,8-10,12H,4-7,11H2,(H2,22,23,24);2-4,6-7,10H,5,8-9H2,1H3,(H2,20,21,22).
What are the key properties of 6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine?
6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine has a molecular weight of 693.70 g/mol, XLogP of 10.81, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(cyclopentylmethyl)-7-fluoro-5-phenyl-1H-indazol-3-amine;6-chloro-7-fluoro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine is sourced from PubChem (CID 159937550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).