(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

C22H22FN7O4S — CID 122701975

IUPAC(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ncc(F)cn2)nnc1-c1cccnc1
InChIInChI=1S/C22H22FN7O4S/c1-14(10-19-25-12-16(23)13-26-19)35(31,32)29-22-28-27-21(15-6-5-9-24-11-15)30(22)20-17(33-2)7-4-8-18(20)34-3/h4-9,11-14H,10H2,1-3H3,(H,28,29)/t14-/m1/s1
InChIKeyBGTXYBUAMCBKGR-CQSZACIVSA-N
MW499.53 g/mol
LogP2.65
Rot. Bonds9

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

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122701975) has the molecular formula C22H22FN7O4S and a molecular weight of 499.53 g/mol. Its IUPAC name is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
PubChem CID122701975
Molecular FormulaC22H22FN7O4S
Molecular Weight499.53 g/mol
Exact Mass499.14
IUPAC Name(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ncc(F)cn2)nnc1-c1cccnc1
InChIInChI=1S/C22H22FN7O4S/c1-14(10-19-25-12-16(23)13-26-19)35(31,32)29-22-28-27-21(15-6-5-9-24-11-15)30(22)20-17(33-2)7-4-8-18(20)34-3/h4-9,11-14H,10H2,1-3H3,(H,28,29)/t14-/m1/s1
InChIKeyBGTXYBUAMCBKGR-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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US10058550, Example 207.0
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US10058550, Example 452.0
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (CID 122701975) is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ncc(F)cn2)nnc1-c1cccnc1.
What is the InChIKey of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is BGTXYBUAMCBKGR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22FN7O4S/c1-14(10-19-25-12-16(23)13-26-19)35(31,32)29-22-28-27-21(15-6-5-9-24-11-15)30(22)20-17(33-2)7-4-8-18(20)34-3/h4-9,11-14H,10H2,1-3H3,(H,28,29)/t14-/m1/s1.
What are the key properties of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-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)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122701975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).