tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

C30H31F3N4O2 — CID 90419632

IUPACtert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(-c4cc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C30H31F3N4O2/c1-30(2,3)39-29(38)37-11-8-19(9-12-37)26-15-23-21(7-10-34-28(23)36-26)22-14-27(25(33)16-24(22)32)35-17-18-5-4-6-20(31)13-18/h4-7,10,13-16,19,35H,8-9,11-12,17H2,1-3H3,(H,34,36)
InChIKeyLKGCCADRQNBKHW-UHFFFAOYSA-N
MW536.60 g/mol
LogP7.37
Rot. Bonds5

About tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 90419632) has the molecular formula C30H31F3N4O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID90419632
Molecular FormulaC30H31F3N4O2
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC Nametert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(-c4cc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C30H31F3N4O2/c1-30(2,3)39-29(38)37-11-8-19(9-12-37)26-15-23-21(7-10-34-28(23)36-26)22-14-27(25(33)16-24(22)32)35-17-18-5-4-6-20(31)13-18/h4-7,10,13-16,19,35H,8-9,11-12,17H2,1-3H3,(H,34,36)
InChIKeyLKGCCADRQNBKHW-UHFFFAOYSA-N
XLogP7.37
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90413515
tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate
CID 132820170
tert-butyl 4-[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
CID 162748913
tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
CID 90420655
4-fluoro-N-[(3-methylsulfonylphenyl)methyl]-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]aniline
CID 118897362
tert-butyl 3-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90413314
4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide
CID 90420819
tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate
CID 90413859
tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 90412610
4-[[4-fluoro-3-[2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzamide
CID 90420306
1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone
CID 90412542
methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 86293961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90419632) is tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(-c4cc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is LKGCCADRQNBKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O2/c1-30(2,3)39-29(38)37-11-8-19(9-12-37)26-15-23-21(7-10-34-28(23)36-26)22-14-27(25(33)16-24(22)32)35-17-18-5-4-6-20(31)13-18/h4-7,10,13-16,19,35H,8-9,11-12,17H2,1-3H3,(H,34,36).
What are the key properties of tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 536.60 g/mol, XLogP of 7.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2,4-difluoro-5-[(3-fluorophenyl)methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90419632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).