9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one

C18H18F2N4O2S — CID 170348364

IUPAC9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
SMILESCC1Cc2c(CN3CCC(F)(F)C3)[nH]c(=O)c3sc(-c4cn[nH]c4)c(c23)O1
InChIInChI=1S/C18H18F2N4O2S/c1-9-4-11-12(7-24-3-2-18(19,20)8-24)23-17(25)16-13(11)14(26-9)15(27-16)10-5-21-22-6-10/h5-6,9H,2-4,7-8H2,1H3,(H,21,22)(H,23,25)
InChIKeyXNFSKLIZIMQHKW-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.14
Rot. Bonds3

About 9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one

9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one (PubChem CID 170348364) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is 9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one.

Molecular Properties

Compound Name9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
PubChem CID170348364
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
SMILESCC1Cc2c(CN3CCC(F)(F)C3)[nH]c(=O)c3sc(-c4cn[nH]c4)c(c23)O1
InChIInChI=1S/C18H18F2N4O2S/c1-9-4-11-12(7-24-3-2-18(19,20)8-24)23-17(25)16-13(11)14(26-9)15(27-16)10-5-21-22-6-10/h5-6,9H,2-4,7-8H2,1H3,(H,21,22)(H,23,25)
InChIKeyXNFSKLIZIMQHKW-UHFFFAOYSA-N
XLogP3.14
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one with MolForge

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Related Compounds

9-(2-hydroxypropan-2-yl)-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
CID 170348372
7-(aminomethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
CID 162755472
7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
CID 162755442
N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide
CID 162755417
10-amino-10-methyl-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135474
8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135673
7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
CID 162755377
5-cyclopropyl-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,2-oxazole
CID 163350927
(10R)-10-tert-butyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135765
9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
CID 162755498
(10S)-10-(1-fluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one;hafnium
CID 165135658
N-[5-[(4,4-difluoroazepan-1-yl)methyl]thiophen-2-yl]-6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 71044787

Frequently Asked Questions

What is the IUPAC name of 9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one?
The IUPAC name of 9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one (CID 170348364) is 9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one.
What is the SMILES notation for 9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one?
The canonical SMILES for 9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one is CC1Cc2c(CN3CCC(F)(F)C3)[nH]c(=O)c3sc(-c4cn[nH]c4)c(c23)O1.
What is the InChIKey of 9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one?
The InChIKey is XNFSKLIZIMQHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c1-9-4-11-12(7-24-3-2-18(19,20)8-24)23-17(25)16-13(11)14(26-9)15(27-16)10-5-21-22-6-10/h5-6,9H,2-4,7-8H2,1H3,(H,21,22)(H,23,25).
What are the key properties of 9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one?
9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one has a molecular weight of 392.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one is sourced from PubChem (CID 170348364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).