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

C18H22FN5O — CID 145000593

IUPAC3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one
SMILESCC1(C)CCc2c(-c3cc(F)nc(NC4CCNC4=O)c3)n[nH]c2C1
InChIInChI=1S/C18H22FN5O/c1-18(2)5-3-11-13(9-18)23-24-16(11)10-7-14(19)22-15(8-10)21-12-4-6-20-17(12)25/h7-8,12H,3-6,9H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)
InChIKeyGSCFKUFTELXFAC-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.43
Rot. Bonds3

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

3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one (PubChem CID 145000593) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one
PubChem CID145000593
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one
SMILESCC1(C)CCc2c(-c3cc(F)nc(NC4CCNC4=O)c3)n[nH]c2C1
InChIInChI=1S/C18H22FN5O/c1-18(2)5-3-11-13(9-18)23-24-16(11)10-7-14(19)22-15(8-10)21-12-4-6-20-17(12)25/h7-8,12H,3-6,9H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)
InChIKeyGSCFKUFTELXFAC-UHFFFAOYSA-N
XLogP2.43
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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
N-[2-(1H-indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,2,2-trimethylpropanamide
CID 135870701
1-[(3S)-3-{[5-(1,5-dimethyl-1H-pyrazol-
CID 176509547
1-[3-[[2-(3-Fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one
CID 56662271
2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-N-pyridin-2-ylpropanamide
CID 56738598
1-(3-{[2-Ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-A]pyrimidin-7-YL]amino}propyl)pyrrolidin-2-one
CID 92588409
1-[3-[[3-(4-Fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]pyrrolidin-2-one
CID 95802440
[6,6-Dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone
CID 59334013
N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide
CID 66985146
N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)-1-iodoethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 67452583
N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]cyclopropanecarboxamide
CID 67455319
N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]cyclopropanecarboxamide
CID 67455320

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one?
The IUPAC name of 3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one (CID 145000593) is 3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one.
What is the SMILES notation for 3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one?
The canonical SMILES for 3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one is CC1(C)CCc2c(-c3cc(F)nc(NC4CCNC4=O)c3)n[nH]c2C1.
What is the InChIKey of 3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one?
The InChIKey is GSCFKUFTELXFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-18(2)5-3-11-13(9-18)23-24-16(11)10-7-14(19)22-15(8-10)21-12-4-6-20-17(12)25/h7-8,12H,3-6,9H2,1-2H3,(H,20,25)(H,21,22)(H,23,24).
What are the key properties of 3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one?
3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one has a molecular weight of 343.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 145000593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).