[1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone

C32H31N5O4S — CID 11227019

IUPAC[1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone
SMILESCOc1ccnc(CCc2nc3ncc(-c4ccc(S(=O)(=O)N5CCC(C(=O)c6ccccc6)CC5)cc4)cc3[nH]2)c1
InChIInChI=1S/C32H31N5O4S/c1-41-27-13-16-33-26(20-27)9-12-30-35-29-19-25(21-34-32(29)36-30)22-7-10-28(11-8-22)42(39,40)37-17-14-24(15-18-37)31(38)23-5-3-2-4-6-23/h2-8,10-11,13,16,19-21,24H,9,12,14-15,17-18H2,1H3,(H,34,35,36)
InChIKeyOOUOWDQRDITZMW-UHFFFAOYSA-N
MW581.70 g/mol
LogP5.10
Rot. Bonds9

About [1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone

[1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone (PubChem CID 11227019) has the molecular formula C32H31N5O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is [1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone
PubChem CID11227019
Molecular FormulaC32H31N5O4S
Molecular Weight581.70 g/mol
Exact Mass581.21
IUPAC Name[1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone
SMILESCOc1ccnc(CCc2nc3ncc(-c4ccc(S(=O)(=O)N5CCC(C(=O)c6ccccc6)CC5)cc4)cc3[nH]2)c1
InChIInChI=1S/C32H31N5O4S/c1-41-27-13-16-33-26(20-27)9-12-30-35-29-19-25(21-34-32(29)36-30)22-7-10-28(11-8-22)42(39,40)37-17-14-24(15-18-37)31(38)23-5-3-2-4-6-23/h2-8,10-11,13,16,19-21,24H,9,12,14-15,17-18H2,1H3,(H,34,35,36)
InChIKeyOOUOWDQRDITZMW-UHFFFAOYSA-N
XLogP5.10
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone (CID 11227019) is [1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone is COc1ccnc(CCc2nc3ncc(-c4ccc(S(=O)(=O)N5CCC(C(=O)c6ccccc6)CC5)cc4)cc3[nH]2)c1.
What is the InChIKey of [1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone?
The InChIKey is OOUOWDQRDITZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4S/c1-41-27-13-16-33-26(20-27)9-12-30-35-29-19-25(21-34-32(29)36-30)22-7-10-28(11-8-22)42(39,40)37-17-14-24(15-18-37)31(38)23-5-3-2-4-6-23/h2-8,10-11,13,16,19-21,24H,9,12,14-15,17-18H2,1H3,(H,34,35,36).
What are the key properties of [1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone?
[1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone has a molecular weight of 581.70 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]sulfonylpiperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 11227019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).