(2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

C22H22FN7O4S — CID 122701803

IUPAC(2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)Cc3ncc(F)cn3)n2-c2ccccc2OC)n1
InChIInChI=1S/C22H22FN7O4S/c1-14(11-19-24-12-15(23)13-25-19)35(31,32)29-22-28-27-21(16-7-6-10-20(26-16)34-3)30(22)17-8-4-5-9-18(17)33-2/h4-10,12-14H,11H2,1-3H3,(H,28,29)/t14-/m1/s1
InChIKeyFCIJIZYSWPRQFA-CQSZACIVSA-N
MW499.53 g/mol
LogP2.65
Rot. Bonds9

About (2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

(2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 122701803) has the molecular formula C22H22FN7O4S and a molecular weight of 499.53 g/mol. Its IUPAC name is (2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID122701803
Molecular FormulaC22H22FN7O4S
Molecular Weight499.53 g/mol
Exact Mass499.14
IUPAC Name(2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)Cc3ncc(F)cn3)n2-c2ccccc2OC)n1
InChIInChI=1S/C22H22FN7O4S/c1-14(11-19-24-12-15(23)13-25-19)35(31,32)29-22-28-27-21(16-7-6-10-20(26-16)34-3)30(22)17-8-4-5-9-18(17)33-2/h4-10,12-14H,11H2,1-3H3,(H,28,29)/t14-/m1/s1
InChIKeyFCIJIZYSWPRQFA-CQSZACIVSA-N
XLogP2.65
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 122701803) is (2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.
What is the SMILES notation for (2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)Cc3ncc(F)cn3)n2-c2ccccc2OC)n1.
What is the InChIKey of (2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is FCIJIZYSWPRQFA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22FN7O4S/c1-14(11-19-24-12-15(23)13-25-19)35(31,32)29-22-28-27-21(16-7-6-10-20(26-16)34-3)30(22)17-8-4-5-9-18(17)33-2/h4-10,12-14H,11H2,1-3H3,(H,28,29)/t14-/m1/s1.
What are the key properties of (2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 499.53 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-fluoropyrimidin-2-yl)-N-[4-(2-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 122701803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).