[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol

C29H30FN5O4S — CID 162773048

IUPAC[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol
SMILESCC1c2cc(C(O)c3cccc(N4CCN(C)CC4)c3)ncc2CN1S(=O)(=O)c1ccc(-c2ncco2)c(F)c1
InChIInChI=1S/C29H30FN5O4S/c1-19-25-16-27(28(36)20-4-3-5-22(14-20)34-11-9-33(2)10-12-34)32-17-21(25)18-35(19)40(37,38)23-6-7-24(26(30)15-23)29-31-8-13-39-29/h3-8,13-17,19,28,36H,9-12,18H2,1-2H3
InChIKeyKNADIEBZGBNTRN-UHFFFAOYSA-N
MW563.66 g/mol
LogP3.97
Rot. Bonds6

About [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol

[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol (PubChem CID 162773048) has the molecular formula C29H30FN5O4S and a molecular weight of 563.66 g/mol. Its IUPAC name is [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol
PubChem CID162773048
Molecular FormulaC29H30FN5O4S
Molecular Weight563.66 g/mol
Exact Mass563.20
IUPAC Name[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol
SMILESCC1c2cc(C(O)c3cccc(N4CCN(C)CC4)c3)ncc2CN1S(=O)(=O)c1ccc(-c2ncco2)c(F)c1
InChIInChI=1S/C29H30FN5O4S/c1-19-25-16-27(28(36)20-4-3-5-22(14-20)34-11-9-33(2)10-12-34)32-17-21(25)18-35(19)40(37,38)23-6-7-24(26(30)15-23)29-31-8-13-39-29/h3-8,13-17,19,28,36H,9-12,18H2,1-2H3
InChIKeyKNADIEBZGBNTRN-UHFFFAOYSA-N
XLogP3.97
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol?
The IUPAC name of [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol (CID 162773048) is [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol.
What is the SMILES notation for [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol?
The canonical SMILES for [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol is CC1c2cc(C(O)c3cccc(N4CCN(C)CC4)c3)ncc2CN1S(=O)(=O)c1ccc(-c2ncco2)c(F)c1.
What is the InChIKey of [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol?
The InChIKey is KNADIEBZGBNTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4S/c1-19-25-16-27(28(36)20-4-3-5-22(14-20)34-11-9-33(2)10-12-34)32-17-21(25)18-35(19)40(37,38)23-6-7-24(26(30)15-23)29-31-8-13-39-29/h3-8,13-17,19,28,36H,9-12,18H2,1-2H3.
What are the key properties of [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol?
[2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol has a molecular weight of 563.66 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol is sourced from PubChem (CID 162773048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).