benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone

C27H32N6O2S — CID 142563288

IUPACbenzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
SMILESCn1cc(-c2cc3c(N4CCN(C(=O)C5CCC5)CC4)ccnc3n2S(C)=O)cn1.c1ccccc1
InChIInChI=1S/C21H26N6O2S.C6H6/c1-24-14-16(13-23-24)19-12-17-18(6-7-22-20(17)27(19)30(2)29)25-8-10-26(11-9-25)21(28)15-4-3-5-15;1-2-4-6-5-3-1/h6-7,12-15H,3-5,8-11H2,1-2H3;1-6H
InChIKeyFOCFZMVEWZNVPC-UHFFFAOYSA-N
MW504.66 g/mol
LogP3.71
Rot. Bonds4

About benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone

benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone (PubChem CID 142563288) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namebenzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
PubChem CID142563288
Molecular FormulaC27H32N6O2S
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Namebenzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
SMILESCn1cc(-c2cc3c(N4CCN(C(=O)C5CCC5)CC4)ccnc3n2S(C)=O)cn1.c1ccccc1
InChIInChI=1S/C21H26N6O2S.C6H6/c1-24-14-16(13-23-24)19-12-17-18(6-7-22-20(17)27(19)30(2)29)25-8-10-26(11-9-25)21(28)15-4-3-5-15;1-2-4-6-5-3-1/h6-7,12-15H,3-5,8-11H2,1-2H3;1-6H
InChIKeyFOCFZMVEWZNVPC-UHFFFAOYSA-N
XLogP3.71
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclobutylmethanone;cyclobutyl-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone
CID 159824616
cyclohexyl-[4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone;formonitrile
CID 142563199
[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569911
cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570026
cyclopropyl-[4-[2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569970
(3-fluorocyclobutyl)-[4-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]methanone
CID 158140942
methyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570202
[4-[2-(4-cyclobutyloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569901
[4-(3-amino-4-pyridinyl)piperazin-1-yl]-cyclobutylmethanone
CID 43462424
(1-benzoylpiperidin-3-yl)-[4-(7-methoxyquinolin-4-yl)piperazin-1-yl]methanone
CID 166110422
[1-(6-methylquinolin-4-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 133467900
cyclopropyl-[3-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 56537293

Frequently Asked Questions

What is the IUPAC name of benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone (CID 142563288) is benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone is Cn1cc(-c2cc3c(N4CCN(C(=O)C5CCC5)CC4)ccnc3n2S(C)=O)cn1.c1ccccc1.
What is the InChIKey of benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
The InChIKey is FOCFZMVEWZNVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S.C6H6/c1-24-14-16(13-23-24)19-12-17-18(6-7-22-20(17)27(19)30(2)29)25-8-10-26(11-9-25)21(28)15-4-3-5-15;1-2-4-6-5-3-1/h6-7,12-15H,3-5,8-11H2,1-2H3;1-6H.
What are the key properties of benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone has a molecular weight of 504.66 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclobutyl-[4-[2-(1-methylpyrazol-4-yl)-1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 142563288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).