methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

C26H26ClN5O2 — CID 90412259

IUPACmethyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2cc3c(-c4cccc(NCc5ccccc5)n4)c(Cl)cnc3[nH]2)C1
InChIInChI=1S/C26H26ClN5O2/c1-34-26(33)32-12-6-9-18(16-32)22-13-19-24(20(27)15-29-25(19)31-22)21-10-5-11-23(30-21)28-14-17-7-3-2-4-8-17/h2-5,7-8,10-11,13,15,18H,6,9,12,14,16H2,1H3,(H,28,30)(H,29,31)
InChIKeyFTTVALHLKNFOTF-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.84
Rot. Bonds5

About methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 90412259) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID90412259
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC Namemethyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2cc3c(-c4cccc(NCc5ccccc5)n4)c(Cl)cnc3[nH]2)C1
InChIInChI=1S/C26H26ClN5O2/c1-34-26(33)32-12-6-9-18(16-32)22-13-19-24(20(27)15-29-25(19)31-22)21-10-5-11-23(30-21)28-14-17-7-3-2-4-8-17/h2-5,7-8,10-11,13,15,18H,6,9,12,14,16H2,1H3,(H,28,30)(H,29,31)
InChIKeyFTTVALHLKNFOTF-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)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90412259) is methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is COC(=O)N1CCCC(c2cc3c(-c4cccc(NCc5ccccc5)n4)c(Cl)cnc3[nH]2)C1.
What is the InChIKey of methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is FTTVALHLKNFOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-34-26(33)32-12-6-9-18(16-32)22-13-19-24(20(27)15-29-25(19)31-22)21-10-5-11-23(30-21)28-14-17-7-3-2-4-8-17/h2-5,7-8,10-11,13,15,18H,6,9,12,14,16H2,1H3,(H,28,30)(H,29,31).
What are the key properties of methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-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)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90412259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).