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

C23H32FN5O — CID 145000341

IUPAC1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(CNc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)C1
InChIInChI=1S/C23H32FN5O/c1-14(2)22(30)29-8-6-15(13-29)12-25-20-10-16(9-19(24)26-20)21-17-5-7-23(3,4)11-18(17)27-28-21/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyDLEWIWALBPMSBK-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.04
Rot. Bonds5

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

1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 145000341) has the molecular formula C23H32FN5O and a molecular weight of 413.54 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]-2-methylpropan-1-one.

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]-2-methylpropan-1-one
PubChem CID145000341
Molecular FormulaC23H32FN5O
Molecular Weight413.54 g/mol
Exact Mass413.26
IUPAC Name1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(CNc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)C1
InChIInChI=1S/C23H32FN5O/c1-14(2)22(30)29-8-6-15(13-29)12-25-20-10-16(9-19(24)26-20)21-17-5-7-23(3,4)11-18(17)27-28-21/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyDLEWIWALBPMSBK-UHFFFAOYSA-N
XLogP4.04
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[[(3S)-1-methylpyrrolidin-3-yl]methyl]urea
CID 92044693
4-[3-(1-Cyclobutanecarbonylpyrrolidin-3-YL)-1H-pyrazol-4-YL]-N-propylpyridin-2-amine
CID 118739879
cyclopropyl-[3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 118739900
4-[3-(1-Cyclopropanecarbonylpyrrolidin-3-YL)-1H-pyrazol-4-YL]-N-(2-methylpropyl)pyridin-2-amine
CID 118739901
N-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,2,2-trimethylpropanamide
CID 135870701
1-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[[(3R)-1-methylpyrrolidin-3-yl]methyl]urea
CID 89536128
N-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methylpropanamide
CID 136961412
N-ethyl-1-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-3-carboxamide
CID 70787947
3-(3,5-Dimethyl-1H-pyrazol-1-YL)-N-({1-[3-(4-fluorophenyl)-1H-pyrazol-5-YL]piperidin-4-YL}methyl)propanamide
CID 91904872
1-(1H-indazol-3-yl)-N-(6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 90489250
1-(3-{[3-(4-Fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-A]pyrimidin-7-YL]amino}propyl)pyrrolidin-2-one
CID 16667908
1-[3-[[2-(3-Fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one
CID 56662271

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]-2-methylpropan-1-one?
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]-2-methylpropan-1-one (CID 145000341) is 1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-2-methylpropan-1-one.
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]-2-methylpropan-1-one?
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]-2-methylpropan-1-one is CC(C)C(=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]-2-methylpropan-1-one?
The InChIKey is DLEWIWALBPMSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O/c1-14(2)22(30)29-8-6-15(13-29)12-25-20-10-16(9-19(24)26-20)21-17-5-7-23(3,4)11-18(17)27-28-21/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,25,26)(H,27,28).
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]-2-methylpropan-1-one?
1-[3-[[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 413.54 g/mol, XLogP of 4.04, 5 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]-2-methylpropan-1-one is sourced from PubChem (CID 145000341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).