4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one

C21H22FN5O — CID 175818224

IUPAC4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCC1(C)C(=O)Nc2nccc(-c3nn([C@@H]4CCNC[C@H]4F)c4ccccc34)c21
InChIInChI=1S/C21H22FN5O/c1-21(2)17-13(7-10-24-19(17)25-20(21)28)18-12-5-3-4-6-15(12)27(26-18)16-8-9-23-11-14(16)22/h3-7,10,14,16,23H,8-9,11H2,1-2H3,(H,24,25,28)/t14-,16-/m1/s1
InChIKeyRGOJOAVEOXSOSX-GDBMZVCRSA-N
MW379.44 g/mol
LogP3.20
Rot. Bonds2

About 4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one

4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 175818224) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID175818224
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCC1(C)C(=O)Nc2nccc(-c3nn([C@@H]4CCNC[C@H]4F)c4ccccc34)c21
InChIInChI=1S/C21H22FN5O/c1-21(2)17-13(7-10-24-19(17)25-20(21)28)18-12-5-3-4-6-15(12)27(26-18)16-8-9-23-11-14(16)22/h3-7,10,14,16,23H,8-9,11H2,1-2H3,(H,24,25,28)/t14-,16-/m1/s1
InChIKeyRGOJOAVEOXSOSX-GDBMZVCRSA-N
XLogP3.20
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-4-[1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-one;dihydrochloride
CID 166109008
(5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 178042702
(4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042927
(4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178043046
(4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178043158
(4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178043171
(4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042895
4,5-dichloro-2-[(3R,4S)-3-fluoropiperidin-4-yl]pyridazin-3-one
CID 168964557
2-piperidin-4-yl-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one
CID 67111534
1-(3-fluoropiperidin-4-yl)-3-methylpyrazol-4-amine
CID 90103792
3,6-dichloro-9-[(4S)-3-fluoropiperidin-4-yl]carbazole
CID 144664156
(3S,4S)-4-carbazol-9-ylpiperidin-3-ol
CID 76902154

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one (CID 175818224) is 4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one is CC1(C)C(=O)Nc2nccc(-c3nn([C@@H]4CCNC[C@H]4F)c4ccccc34)c21.
What is the InChIKey of 4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is RGOJOAVEOXSOSX-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-21(2)17-13(7-10-24-19(17)25-20(21)28)18-12-5-3-4-6-15(12)27(26-18)16-8-9-23-11-14(16)22/h3-7,10,14,16,23H,8-9,11H2,1-2H3,(H,24,25,28)/t14-,16-/m1/s1.
What are the key properties of 4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one?
4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 379.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 175818224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).