1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone

C21H28FN5O — CID 145000476

IUPAC1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)C1
InChIInChI=1S/C21H28FN5O/c1-13(28)27-7-5-14(12-27)11-23-19-9-15(8-18(22)24-19)20-16-4-6-21(2,3)10-17(16)25-26-20/h8-9,14H,4-7,10-12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyBTNGLTCEELKZJC-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.41
Rot. Bonds4

About 1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone

1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 145000476) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID145000476
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)C1
InChIInChI=1S/C21H28FN5O/c1-13(28)27-7-5-14(12-27)11-23-19-9-15(8-18(22)24-19)20-16-4-6-21(2,3)10-17(16)25-26-20/h8-9,14H,4-7,10-12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyBTNGLTCEELKZJC-UHFFFAOYSA-N
XLogP3.41
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.41
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 1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone (CID 145000476) is 1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(CNc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)C1.
What is the InChIKey of 1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is BTNGLTCEELKZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-13(28)27-7-5-14(12-27)11-23-19-9-15(8-18(22)24-19)20-16-4-6-21(2,3)10-17(16)25-26-20/h8-9,14H,4-7,10-12H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone?
1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 385.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 145000476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).