2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C30H30FN5O3S — CID 67016299

IUPAC2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2cc(C3CC3)[nH]n2)c1=O
InChIInChI=1S/C30H30FN5O3S/c1-35-14-17(10-24(29(35)38)32-27-13-23(33-34-27)16-6-7-16)21-11-18(31)12-25(22(21)15-37)36-9-8-20-19-4-2-3-5-26(19)40-28(20)30(36)39/h10-14,16,37H,2-9,15H2,1H3,(H2,32,33,34)
InChIKeyWBFXVNQAAPIVCI-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.17
Rot. Bonds6

About 2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 67016299) has the molecular formula C30H30FN5O3S and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID67016299
Molecular FormulaC30H30FN5O3S
Molecular Weight559.67 g/mol
Exact Mass559.21
IUPAC Name2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2cc(C3CC3)[nH]n2)c1=O
InChIInChI=1S/C30H30FN5O3S/c1-35-14-17(10-24(29(35)38)32-27-13-23(33-34-27)16-6-7-16)21-11-18(31)12-25(22(21)15-37)36-9-8-20-19-4-2-3-5-26(19)40-28(20)30(36)39/h10-14,16,37H,2-9,15H2,1H3,(H2,32,33,34)
InChIKeyWBFXVNQAAPIVCI-UHFFFAOYSA-N
XLogP5.17
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 67016299) is 2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is Cn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2cc(C3CC3)[nH]n2)c1=O.
What is the InChIKey of 2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is WBFXVNQAAPIVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3S/c1-35-14-17(10-24(29(35)38)32-27-13-23(33-34-27)16-6-7-16)21-11-18(31)12-25(22(21)15-37)36-9-8-20-19-4-2-3-5-26(19)40-28(20)30(36)39/h10-14,16,37H,2-9,15H2,1H3,(H2,32,33,34).
What are the key properties of 2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 559.67 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 67016299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).