[2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate

C25H22F3N5O6S — CID 66894345

IUPAC[2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate
SMILESCc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)c1ncccc1COC(=O)O
InChIInChI=1S/C25H22F3N5O6S/c1-15-18(29-11-9-20(15)39-14-25(26,27)28)13-40(37)22-31-17-7-3-4-8-19(17)33(22)23(34)32(2)21-16(6-5-10-30-21)12-38-24(35)36/h3-11H,12-14H2,1-2H3,(H,35,36)/t40-/m1/s1
InChIKeyBTHAICDCTRRHAM-RRHRGVEJSA-N
MW577.54 g/mol
LogP4.68
Rot. Bonds8

About [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate

[2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate (PubChem CID 66894345) has the molecular formula C25H22F3N5O6S and a molecular weight of 577.54 g/mol. Its IUPAC name is [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate
PubChem CID66894345
Molecular FormulaC25H22F3N5O6S
Molecular Weight577.54 g/mol
Exact Mass577.12
IUPAC Name[2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate
SMILESCc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)c1ncccc1COC(=O)O
InChIInChI=1S/C25H22F3N5O6S/c1-15-18(29-11-9-20(15)39-14-25(26,27)28)13-40(37)22-31-17-7-3-4-8-19(17)33(22)23(34)32(2)21-16(6-5-10-30-21)12-38-24(35)36/h3-11H,12-14H2,1-2H3,(H,35,36)/t40-/m1/s1
InChIKeyBTHAICDCTRRHAM-RRHRGVEJSA-N
XLogP4.68
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate?
The IUPAC name of [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate (CID 66894345) is [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate.
What is the SMILES notation for [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate?
The canonical SMILES for [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate is Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)c1ncccc1COC(=O)O.
What is the InChIKey of [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate?
The InChIKey is BTHAICDCTRRHAM-RRHRGVEJSA-N. The full InChI is InChI=1S/C25H22F3N5O6S/c1-15-18(29-11-9-20(15)39-14-25(26,27)28)13-40(37)22-31-17-7-3-4-8-19(17)33(22)23(34)32(2)21-16(6-5-10-30-21)12-38-24(35)36/h3-11H,12-14H2,1-2H3,(H,35,36)/t40-/m1/s1.
What are the key properties of [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate?
[2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate has a molecular weight of 577.54 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl hydrogen carbonate is sourced from PubChem (CID 66894345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).