N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide

C19H16FN5O3S2 — CID 11583120

IUPACN-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide
SMILESCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4nccc(F)c34)cs2)c1
InChIInChI=1S/C19H16FN5O3S2/c1-30(27,28)25-12-4-2-3-11(7-12)8-16(26)24-19-23-15(10-29-19)13-9-22-18-17(13)14(20)5-6-21-18/h2-7,9-10,25H,8H2,1H3,(H,21,22)(H,23,24,26)
InChIKeySVIIJGJUTPYVPB-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.38
Rot. Bonds6

About N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide

N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide (PubChem CID 11583120) has the molecular formula C19H16FN5O3S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide
PubChem CID11583120
Molecular FormulaC19H16FN5O3S2
Molecular Weight445.50 g/mol
Exact Mass445.07
IUPAC NameN-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide
SMILESCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4nccc(F)c34)cs2)c1
InChIInChI=1S/C19H16FN5O3S2/c1-30(27,28)25-12-4-2-3-11(7-12)8-16(26)24-19-23-15(10-29-19)13-9-22-18-17(13)14(20)5-6-21-18/h2-7,9-10,25H,8H2,1H3,(H,21,22)(H,23,24,26)
InChIKeySVIIJGJUTPYVPB-UHFFFAOYSA-N
XLogP3.38
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide?
The IUPAC name of N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide (CID 11583120) is N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide.
What is the SMILES notation for N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide?
The canonical SMILES for N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide is CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4nccc(F)c34)cs2)c1.
What is the InChIKey of N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide?
The InChIKey is SVIIJGJUTPYVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S2/c1-30(27,28)25-12-4-2-3-11(7-12)8-16(26)24-19-23-15(10-29-19)13-9-22-18-17(13)14(20)5-6-21-18/h2-7,9-10,25H,8H2,1H3,(H,21,22)(H,23,24,26).
What are the key properties of N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide?
N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide has a molecular weight of 445.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide is sourced from PubChem (CID 11583120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).