methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

C26H26ClN5O2 — CID 86293961

IUPACmethyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)C1
InChIInChI=1S/C26H26ClN5O2/c1-34-26(33)32-13-5-8-18(16-32)22-14-20-19(11-12-28-25(20)30-22)24-21(27)9-10-23(31-24)29-15-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,18H,5,8,13,15-16H2,1H3,(H,28,30)(H,29,31)
InChIKeyOYUVFWLBDSEMKU-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.84
Rot. Bonds5

About methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 86293961) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID86293961
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC Namemethyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)C1
InChIInChI=1S/C26H26ClN5O2/c1-34-26(33)32-13-5-8-18(16-32)22-14-20-19(11-12-28-25(20)30-22)24-21(27)9-10-23(31-24)29-15-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,18H,5,8,13,15-16H2,1H3,(H,28,30)(H,29,31)
InChIKeyOYUVFWLBDSEMKU-UHFFFAOYSA-N
XLogP5.84
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 86293961) is methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is COC(=O)N1CCCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)C1.
What is the InChIKey of methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is OYUVFWLBDSEMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-34-26(33)32-13-5-8-18(16-32)22-14-20-19(11-12-28-25(20)30-22)24-21(27)9-10-23(31-24)29-15-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,18H,5,8,13,15-16H2,1H3,(H,28,30)(H,29,31).
What are the key properties of methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 475.98 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86293961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).