3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide

C23H27FN4O2 — CID 159569315

IUPAC3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc4c3CC(=O)N4)cc2F)C1
InChIInChI=1S/C23H27FN4O2/c1-23(2,3)16-7-9-28(13-16)22(30)26-12-15-5-4-14(10-19(15)24)17-6-8-25-21-18(17)11-20(29)27-21/h4-6,8,10,16H,7,9,11-13H2,1-3H3,(H,26,30)(H,25,27,29)
InChIKeyMHPNPRKMMZQNCI-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.96
Rot. Bonds3

About 3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide

3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 159569315) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID159569315
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc4c3CC(=O)N4)cc2F)C1
InChIInChI=1S/C23H27FN4O2/c1-23(2,3)16-7-9-28(13-16)22(30)26-12-15-5-4-14(10-19(15)24)17-6-8-25-21-18(17)11-20(29)27-21/h4-6,8,10,16H,7,9,11-13H2,1-3H3,(H,26,30)(H,25,27,29)
InChIKeyMHPNPRKMMZQNCI-UHFFFAOYSA-N
XLogP3.96
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate
CID 134265167
4-[4-(aminomethyl)-3-fluorophenyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 157237216
N-ethyl-3-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)pyrrole-1-carboxamide
CID 167655429
3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
CID 135204882
N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-methyl-2-azaspiro[3.3]heptane-2-carboxamide
CID 121249705
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide
CID 154738777
4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide
CID 121250000
N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide
CID 167622445
4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
CID 135205456
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 79158420
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]piperazine-1-carboxamide
CID 46884034
4-tert-butyl-N-[[2-fluoro-4-[2-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
CID 166864836

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 159569315) is 3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide is CC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc4c3CC(=O)N4)cc2F)C1.
What is the InChIKey of 3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is MHPNPRKMMZQNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-23(2,3)16-7-9-28(13-16)22(30)26-12-15-5-4-14(10-19(15)24)17-6-8-25-21-18(17)11-20(29)27-21/h4-6,8,10,16H,7,9,11-13H2,1-3H3,(H,26,30)(H,25,27,29).
What are the key properties of 3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide?
3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 410.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 159569315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).