4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine

C24H26FN5 — CID 145000212

IUPAC4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine
SMILESCn1c(CNc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)cc2ccccc21
InChIInChI=1S/C24H26FN5/c1-24(2)9-8-18-19(13-24)28-29-23(18)16-11-21(25)27-22(12-16)26-14-17-10-15-6-4-5-7-20(15)30(17)3/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,26,27)(H,28,29)
InChIKeySNWQIFYLCAQNTF-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.23
Rot. Bonds4

About 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine

4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine (PubChem CID 145000212) has the molecular formula C24H26FN5 and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine
PubChem CID145000212
Molecular FormulaC24H26FN5
Molecular Weight403.51 g/mol
Exact Mass403.22
IUPAC Name4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine
SMILESCn1c(CNc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)cc2ccccc21
InChIInChI=1S/C24H26FN5/c1-24(2)9-8-18-19(13-24)28-29-23(18)16-11-21(25)27-22(12-16)26-14-17-10-15-6-4-5-7-20(15)30(17)3/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,26,27)(H,28,29)
InChIKeySNWQIFYLCAQNTF-UHFFFAOYSA-N
XLogP5.23
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine?
The IUPAC name of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine (CID 145000212) is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine?
The canonical SMILES for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine is Cn1c(CNc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)cc2ccccc21.
What is the InChIKey of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine?
The InChIKey is SNWQIFYLCAQNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5/c1-24(2)9-8-18-19(13-24)28-29-23(18)16-11-21(25)27-22(12-16)26-14-17-10-15-6-4-5-7-20(15)30(17)3/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine?
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine has a molecular weight of 403.51 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(1-methylindol-2-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 145000212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).