tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

C29H32FN5O2 — CID 90411557

IUPACtert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc3c(-c4cc(NCc5ccccc5)ncc4F)ccnc3[nH]2)C1
InChIInChI=1S/C29H32FN5O2/c1-29(2,3)37-28(36)35-13-7-10-20(18-35)25-14-23-21(11-12-31-27(23)34-25)22-15-26(33-17-24(22)30)32-16-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15,17,20H,7,10,13,16,18H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyJAEWDXFFUMWKKE-UHFFFAOYSA-N
MW501.61 g/mol
LogP6.49
Rot. Bonds5

About tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 90411557) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID90411557
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Nametert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc3c(-c4cc(NCc5ccccc5)ncc4F)ccnc3[nH]2)C1
InChIInChI=1S/C29H32FN5O2/c1-29(2,3)37-28(36)35-13-7-10-20(18-35)25-14-23-21(11-12-31-27(23)34-25)22-15-26(33-17-24(22)30)32-16-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15,17,20H,7,10,13,16,18H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyJAEWDXFFUMWKKE-UHFFFAOYSA-N
XLogP6.49
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90411557) is tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc3c(-c4cc(NCc5ccccc5)ncc4F)ccnc3[nH]2)C1.
What is the InChIKey of tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is JAEWDXFFUMWKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-29(2,3)37-28(36)35-13-7-10-20(18-35)25-14-23-21(11-12-31-27(23)34-25)22-15-26(33-17-24(22)30)32-16-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15,17,20H,7,10,13,16,18H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90411557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).