2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine

C23H22F2N6O2S — CID 153064701

IUPAC2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
SMILESCc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cccnc3)n2-c2c(F)cccc2F)nc1
InChIInChI=1S/C23H22F2N6O2S/c1-14-10-27-22(28-11-14)15(2)16(3)34(32,33)13-20-29-30-23(17-6-5-9-26-12-17)31(20)21-18(24)7-4-8-19(21)25/h4-12,15-16H,13H2,1-3H3/t15-,16-/m0/s1
InChIKeyVKDFBXWBDPPNCZ-HOTGVXAUSA-N
MW484.53 g/mol
LogP3.81
Rot. Bonds7

About 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine

2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine (PubChem CID 153064701) has the molecular formula C23H22F2N6O2S and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
PubChem CID153064701
Molecular FormulaC23H22F2N6O2S
Molecular Weight484.53 g/mol
Exact Mass484.15
IUPAC Name2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
SMILESCc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cccnc3)n2-c2c(F)cccc2F)nc1
InChIInChI=1S/C23H22F2N6O2S/c1-14-10-27-22(28-11-14)15(2)16(3)34(32,33)13-20-29-30-23(17-6-5-9-26-12-17)31(20)21-18(24)7-4-8-19(21)25/h4-12,15-16H,13H2,1-3H3/t15-,16-/m0/s1
InChIKeyVKDFBXWBDPPNCZ-HOTGVXAUSA-N
XLogP3.81
TPSA103.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine with MolForge

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Related Compounds

2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine
CID 158558045
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 152822057
5-chloro-2-[(2S,3R)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 158660042
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 160843866
5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 161491299
4,6-dimethoxy-5-[3-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-pyridin-2-yl-1,2,4-triazol-4-yl]pyrimidine
CID 147315770
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 140771243
(1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
CID 158066012
2-[(1R,2S)-2-[[4-(2,6-difluorophenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;2,2,2-trifluoroacetic acid
CID 158879300
2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 159354939
2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
CID 149466450
2-[(1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-methylpyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-methylpyrimidine
CID 158584052

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?
The IUPAC name of 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine (CID 153064701) is 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine.
What is the SMILES notation for 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?
The canonical SMILES for 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine is Cc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cccnc3)n2-c2c(F)cccc2F)nc1.
What is the InChIKey of 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?
The InChIKey is VKDFBXWBDPPNCZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H22F2N6O2S/c1-14-10-27-22(28-11-14)15(2)16(3)34(32,33)13-20-29-30-23(17-6-5-9-26-12-17)31(20)21-18(24)7-4-8-19(21)25/h4-12,15-16H,13H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine has a molecular weight of 484.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine is sourced from PubChem (CID 153064701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).