(4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine

C24H31N5S — CID 26332183

IUPAC(4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
SMILESCc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NCc1cnc(N2CCCC2)s1
InChIInChI=1S/C24H31N5S/c1-17-8-4-5-9-21(17)29-22-13-24(2,3)12-20(19(22)16-27-29)25-14-18-15-26-23(30-18)28-10-6-7-11-28/h4-5,8-9,15-16,20,25H,6-7,10-14H2,1-3H3/t20-/m0/s1
InChIKeyHLJOUVJJAHXXAP-FQEVSTJZSA-N
MW421.61 g/mol
LogP5.04
Rot. Bonds5

About (4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine

(4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine (PubChem CID 26332183) has the molecular formula C24H31N5S and a molecular weight of 421.61 g/mol. Its IUPAC name is (4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine.

Molecular Properties

Compound Name(4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
PubChem CID26332183
Molecular FormulaC24H31N5S
Molecular Weight421.61 g/mol
Exact Mass421.23
IUPAC Name(4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
SMILESCc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NCc1cnc(N2CCCC2)s1
InChIInChI=1S/C24H31N5S/c1-17-8-4-5-9-21(17)29-22-13-24(2,3)12-20(19(22)16-27-29)25-14-18-15-26-23(30-18)28-10-6-7-11-28/h4-5,8-9,15-16,20,25H,6-7,10-14H2,1-3H3/t20-/m0/s1
InChIKeyHLJOUVJJAHXXAP-FQEVSTJZSA-N
XLogP5.04
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine?
The IUPAC name of (4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine (CID 26332183) is (4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine.
What is the SMILES notation for (4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine?
The canonical SMILES for (4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine is Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NCc1cnc(N2CCCC2)s1.
What is the InChIKey of (4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine?
The InChIKey is HLJOUVJJAHXXAP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N5S/c1-17-8-4-5-9-21(17)29-22-13-24(2,3)12-20(19(22)16-27-29)25-14-18-15-26-23(30-18)28-10-6-7-11-28/h4-5,8-9,15-16,20,25H,6-7,10-14H2,1-3H3/t20-/m0/s1.
What are the key properties of (4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine?
(4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine has a molecular weight of 421.61 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,6-dimethyl-1-(2-methylphenyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine is sourced from PubChem (CID 26332183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).