4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine

C19H26FN5 — CID 145000022

IUPAC4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine
SMILESCC1(C)CCc2c(-c3cc(F)nc(NCC4CCNC4)c3)n[nH]c2C1
InChIInChI=1S/C19H26FN5/c1-19(2)5-3-14-15(9-19)24-25-18(14)13-7-16(20)23-17(8-13)22-11-12-4-6-21-10-12/h7-8,12,21H,3-6,9-11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDLJYGXQVQLRQAM-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.15
Rot. Bonds4

About 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine

4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine (PubChem CID 145000022) has the molecular formula C19H26FN5 and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine
PubChem CID145000022
Molecular FormulaC19H26FN5
Molecular Weight343.45 g/mol
Exact Mass343.22
IUPAC Name4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine
SMILESCC1(C)CCc2c(-c3cc(F)nc(NCC4CCNC4)c3)n[nH]c2C1
InChIInChI=1S/C19H26FN5/c1-19(2)5-3-14-15(9-19)24-25-18(14)13-7-16(20)23-17(8-13)22-11-12-4-6-21-10-12/h7-8,12,21H,3-6,9-11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDLJYGXQVQLRQAM-UHFFFAOYSA-N
XLogP3.15
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.15
H-Bond Donors ≤ 53
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-(pyrrolidin-3-ylmethyl)pyridin-2-amine?
The IUPAC name of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine (CID 145000022) is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine?
The canonical SMILES for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine is CC1(C)CCc2c(-c3cc(F)nc(NCC4CCNC4)c3)n[nH]c2C1.
What is the InChIKey of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine?
The InChIKey is DLJYGXQVQLRQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5/c1-19(2)5-3-14-15(9-19)24-25-18(14)13-7-16(20)23-17(8-13)22-11-12-4-6-21-10-12/h7-8,12,21H,3-6,9-11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine?
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(pyrrolidin-3-ylmethyl)pyridin-2-amine has a molecular weight of 343.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 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-(pyrrolidin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 145000022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).