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

C20H26FN5O — CID 144999766

IUPAC1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](Nc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)C1
InChIInChI=1S/C20H26FN5O/c1-12(27)26-7-5-14(11-26)22-18-9-13(8-17(21)23-18)19-15-4-6-20(2,3)10-16(15)24-25-19/h8-9,14H,4-7,10-11H2,1-3H3,(H,22,23)(H,24,25)/t14-/m0/s1
InChIKeyJOTIRVHHWAKJBL-AWEZNQCLSA-N
MW371.46 g/mol
LogP3.16
Rot. Bonds3

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

1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 144999766) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone
PubChem CID144999766
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](Nc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)C1
InChIInChI=1S/C20H26FN5O/c1-12(27)26-7-5-14(11-26)22-18-9-13(8-17(21)23-18)19-15-4-6-20(2,3)10-16(15)24-25-19/h8-9,14H,4-7,10-11H2,1-3H3,(H,22,23)(H,24,25)/t14-/m0/s1
InChIKeyJOTIRVHHWAKJBL-AWEZNQCLSA-N
XLogP3.16
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.16
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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Related Compounds

N-((6-(5-Cyclopropyl-1H-pyrazol-3-ylamino)-5-fluoro-2-((S)-1-(4-fluorophenyl)ethylamino)pyridin-3-yl)methyl)-5-oxopyrrolidine-2-carboxamide
CID 67456266
1-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]urea
CID 89535986
1-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[[(3S)-1-methylpyrrolidin-3-yl]methyl]urea
CID 92044693
N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 156011581
N-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methylacetamide
CID 135870700
N-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,2,2-trimethylpropanamide
CID 135870701
6,6-dimethyl-3-[[6-methyl-4-(trifluoromethyl)pyridin-2-yl]amino]-N-[(2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
CID 68317327
1-[2-(dimethylamino)propyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536070
1-[1-(dimethylamino)propan-2-yl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536077
1-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[[(3R)-1-methylpyrrolidin-3-yl]methyl]urea
CID 89536128
6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)pyridin-2-yl]amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
CID 91899632
1-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea
CID 92044623

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone (CID 144999766) is 1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](Nc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone?
The InChIKey is JOTIRVHHWAKJBL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-12(27)26-7-5-14(11-26)22-18-9-13(8-17(21)23-18)19-15-4-6-20(2,3)10-16(15)24-25-19/h8-9,14H,4-7,10-11H2,1-3H3,(H,22,23)(H,24,25)/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 371.46 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 144999766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).