4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

C24H26FN5O2S — CID 167368743

IUPAC4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2ccc(-c3nnc(N(C4CC4)[C@H]4CC5CCC(N5)[C@H]4F)s3)c(O)c2)cc1=O
InChIInChI=1S/C24H26FN5O2S/c1-29-9-8-14(11-21(29)32)13-2-6-17(20(31)10-13)23-27-28-24(33-23)30(16-4-5-16)19-12-15-3-7-18(26-15)22(19)25/h2,6,8-11,15-16,18-19,22,26,31H,3-5,7,12H2,1H3/t15?,18?,19-,22+/m0/s1
InChIKeySJARFDUWGWQCKR-JBWHXUOESA-N
MW467.57 g/mol
LogP3.48
Rot. Bonds5

About 4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 167368743) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID167368743
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2ccc(-c3nnc(N(C4CC4)[C@H]4CC5CCC(N5)[C@H]4F)s3)c(O)c2)cc1=O
InChIInChI=1S/C24H26FN5O2S/c1-29-9-8-14(11-21(29)32)13-2-6-17(20(31)10-13)23-27-28-24(33-23)30(16-4-5-16)19-12-15-3-7-18(26-15)22(19)25/h2,6,8-11,15-16,18-19,22,26,31H,3-5,7,12H2,1H3/t15?,18?,19-,22+/m0/s1
InChIKeySJARFDUWGWQCKR-JBWHXUOESA-N
XLogP3.48
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 167368743) is 4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is Cn1ccc(-c2ccc(-c3nnc(N(C4CC4)[C@H]4CC5CCC(N5)[C@H]4F)s3)c(O)c2)cc1=O.
What is the InChIKey of 4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is SJARFDUWGWQCKR-JBWHXUOESA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-29-9-8-14(11-21(29)32)13-2-6-17(20(31)10-13)23-27-28-24(33-23)30(16-4-5-16)19-12-15-3-7-18(26-15)22(19)25/h2,6,8-11,15-16,18-19,22,26,31H,3-5,7,12H2,1H3/t15?,18?,19-,22+/m0/s1.
What are the key properties of 4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 467.57 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 167368743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).