N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine

C27H30ClN5O2S — CID 86292239

IUPACN-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCC(C)S(=O)(=O)N1CCCC(c2cc3c(-c4cccc(NCc5ccccc5)n4)c(Cl)cnc3[nH]2)C1
InChIInChI=1S/C27H30ClN5O2S/c1-18(2)36(34,35)33-13-7-10-20(17-33)24-14-21-26(22(28)16-30-27(21)32-24)23-11-6-12-25(31-23)29-15-19-8-4-3-5-9-19/h3-6,8-9,11-12,14,16,18,20H,7,10,13,15,17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyPZJSPFATRNNEAC-UHFFFAOYSA-N
MW524.09 g/mol
LogP5.81
Rot. Bonds7

About N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine

N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (PubChem CID 86292239) has the molecular formula C27H30ClN5O2S and a molecular weight of 524.09 g/mol. Its IUPAC name is N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
PubChem CID86292239
Molecular FormulaC27H30ClN5O2S
Molecular Weight524.09 g/mol
Exact Mass523.18
IUPAC NameN-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCC(C)S(=O)(=O)N1CCCC(c2cc3c(-c4cccc(NCc5ccccc5)n4)c(Cl)cnc3[nH]2)C1
InChIInChI=1S/C27H30ClN5O2S/c1-18(2)36(34,35)33-13-7-10-20(17-33)24-14-21-26(22(28)16-30-27(21)32-24)23-11-6-12-25(31-23)29-15-19-8-4-3-5-9-19/h3-6,8-9,11-12,14,16,18,20H,7,10,13,15,17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyPZJSPFATRNNEAC-UHFFFAOYSA-N
XLogP5.81
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The IUPAC name of N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (CID 86292239) is N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.
What is the SMILES notation for N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The canonical SMILES for N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is CC(C)S(=O)(=O)N1CCCC(c2cc3c(-c4cccc(NCc5ccccc5)n4)c(Cl)cnc3[nH]2)C1.
What is the InChIKey of N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The InChIKey is PZJSPFATRNNEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2S/c1-18(2)36(34,35)33-13-7-10-20(17-33)24-14-21-26(22(28)16-30-27(21)32-24)23-11-6-12-25(31-23)29-15-19-8-4-3-5-9-19/h3-6,8-9,11-12,14,16,18,20H,7,10,13,15,17H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine has a molecular weight of 524.09 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is sourced from PubChem (CID 86292239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).