5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile

C24H25FN8OS — CID 166580754

IUPAC5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
SMILESC[C@]12CCC[C@@H](N1)[C@H](F)[C@H](N(c1cnc(-c3ccc(-c4nnc(C#N)s4)cc3O)nn1)C1CC1)C2
InChIInChI=1S/C24H25FN8OS/c1-24-8-2-3-16(28-24)21(25)17(10-24)33(14-5-6-14)19-12-27-22(31-29-19)15-7-4-13(9-18(15)34)23-32-30-20(11-26)35-23/h4,7,9,12,14,16-17,21,28,34H,2-3,5-6,8,10H2,1H3/t16-,17-,21+,24-/m1/s1
InChIKeyXKKHRIPFARVTRW-VPPNUOKLSA-N
MW492.58 g/mol
LogP3.61
Rot. Bonds5

About 5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile

5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 166580754) has the molecular formula C24H25FN8OS and a molecular weight of 492.58 g/mol. Its IUPAC name is 5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
PubChem CID166580754
Molecular FormulaC24H25FN8OS
Molecular Weight492.58 g/mol
Exact Mass492.19
IUPAC Name5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
SMILESC[C@]12CCC[C@@H](N1)[C@H](F)[C@H](N(c1cnc(-c3ccc(-c4nnc(C#N)s4)cc3O)nn1)C1CC1)C2
InChIInChI=1S/C24H25FN8OS/c1-24-8-2-3-16(28-24)21(25)17(10-24)33(14-5-6-14)19-12-27-22(31-29-19)15-7-4-13(9-18(15)34)23-32-30-20(11-26)35-23/h4,7,9,12,14,16-17,21,28,34H,2-3,5-6,8,10H2,1H3/t16-,17-,21+,24-/m1/s1
InChIKeyXKKHRIPFARVTRW-VPPNUOKLSA-N
XLogP3.61
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile (CID 166580754) is 5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile.
What is the SMILES notation for 5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile is C[C@]12CCC[C@@H](N1)[C@H](F)[C@H](N(c1cnc(-c3ccc(-c4nnc(C#N)s4)cc3O)nn1)C1CC1)C2.
What is the InChIKey of 5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is XKKHRIPFARVTRW-VPPNUOKLSA-N. The full InChI is InChI=1S/C24H25FN8OS/c1-24-8-2-3-16(28-24)21(25)17(10-24)33(14-5-6-14)19-12-27-22(31-29-19)15-7-4-13(9-18(15)34)23-32-30-20(11-26)35-23/h4,7,9,12,14,16-17,21,28,34H,2-3,5-6,8,10H2,1H3/t16-,17-,21+,24-/m1/s1.
What are the key properties of 5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 492.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 166580754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).