4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole

C28H35N7O4S — CID 146931022

IUPAC4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cnc([C@H](OC(C)C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cccc(C)n3)n2[C@@H](c2conc2C)C2CC2)nc1
InChIInChI=1S/C28H35N7O4S/c1-16(2)39-26(27-29-12-17(3)13-30-27)20(6)40(36,37)15-24-32-33-28(23-9-7-8-18(4)31-23)35(24)25(21-10-11-21)22-14-38-34-19(22)5/h7-9,12-14,16,20-21,25-26H,10-11,15H2,1-6H3/t20-,25+,26+/m0/s1
InChIKeyAFADKTAGZJJHDS-GKBBYZSKSA-N
MW565.70 g/mol
LogP4.51
Rot. Bonds11

About 4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole

4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole (PubChem CID 146931022) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole
PubChem CID146931022
Molecular FormulaC28H35N7O4S
Molecular Weight565.70 g/mol
Exact Mass565.25
IUPAC Name4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cnc([C@H](OC(C)C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cccc(C)n3)n2[C@@H](c2conc2C)C2CC2)nc1
InChIInChI=1S/C28H35N7O4S/c1-16(2)39-26(27-29-12-17(3)13-30-27)20(6)40(36,37)15-24-32-33-28(23-9-7-8-18(4)31-23)35(24)25(21-10-11-21)22-14-38-34-19(22)5/h7-9,12-14,16,20-21,25-26H,10-11,15H2,1-6H3/t20-,25+,26+/m0/s1
InChIKeyAFADKTAGZJJHDS-GKBBYZSKSA-N
XLogP4.51
TPSA138.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole with MolForge

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Related Compounds

(1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 134523558
5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine
CID 159348581
5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2S)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine;5-chloro-2-[(1S,2S)-2-[[4-[(1R)-1-[(2R)-1,4-dioxan-2-yl]ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrimidine
CID 159348579
(2S)-N-[4-[(R)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134535262
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 148982954
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
CID 159356781
(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol
CID 147770259
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-5,5-dimethyloxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
CID 147450124
2-[(1R,2S)-2-[[4-(1,3-dimethoxypropan-2-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine
CID 162032330
N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 140771449
2-[(1S,2S)-2-[[4-[1-(methoxymethyl)cyclopropyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
CID 147012877
(1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 134522868

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole (CID 146931022) is 4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole is Cc1cnc([C@H](OC(C)C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cccc(C)n3)n2[C@@H](c2conc2C)C2CC2)nc1.
What is the InChIKey of 4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole?
The InChIKey is AFADKTAGZJJHDS-GKBBYZSKSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-16(2)39-26(27-29-12-17(3)13-30-27)20(6)40(36,37)15-24-32-33-28(23-9-7-8-18(4)31-23)35(24)25(21-10-11-21)22-14-38-34-19(22)5/h7-9,12-14,16,20-21,25-26H,10-11,15H2,1-6H3/t20-,25+,26+/m0/s1.
What are the key properties of 4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole?
4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole has a molecular weight of 565.70 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-cyclopropyl-[3-(6-methyl-2-pyridinyl)-5-[[(1S,2S)-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 146931022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).