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

C25H27FN8O6S — CID 122702042

IUPAC(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H]3C[C@H](O)CN(c4ncc(F)cn4)C3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C25H27FN8O6S/c1-38-19-7-5-8-20(39-2)22(19)34-23(18-6-4-9-21(29-18)40-3)30-31-25(34)32-41(36,37)17-10-16(35)13-33(14-17)24-27-11-15(26)12-28-24/h4-9,11-12,16-17,35H,10,13-14H2,1-3H3,(H,31,32)/t16-,17+/m0/s1
InChIKeyQBSSWODWOIJBIU-DLBZAZTESA-N
MW586.61 g/mol
LogP1.67
Rot. Bonds9

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

(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide (PubChem CID 122702042) has the molecular formula C25H27FN8O6S and a molecular weight of 586.61 g/mol. Its IUPAC name is (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide.

Molecular Properties

Compound Name(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
PubChem CID122702042
Molecular FormulaC25H27FN8O6S
Molecular Weight586.61 g/mol
Exact Mass586.18
IUPAC Name(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H]3C[C@H](O)CN(c4ncc(F)cn4)C3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C25H27FN8O6S/c1-38-19-7-5-8-20(39-2)22(19)34-23(18-6-4-9-21(29-18)40-3)30-31-25(34)32-41(36,37)17-10-16(35)13-33(14-17)24-27-11-15(26)12-28-24/h4-9,11-12,16-17,35H,10,13-14H2,1-3H3,(H,31,32)/t16-,17+/m0/s1
InChIKeyQBSSWODWOIJBIU-DLBZAZTESA-N
XLogP1.67
TPSA166.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?
The IUPAC name of (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide (CID 122702042) is (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide.
What is the SMILES notation for (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?
The canonical SMILES for (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H]3C[C@H](O)CN(c4ncc(F)cn4)C3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?
The InChIKey is QBSSWODWOIJBIU-DLBZAZTESA-N. The full InChI is InChI=1S/C25H27FN8O6S/c1-38-19-7-5-8-20(39-2)22(19)34-23(18-6-4-9-21(29-18)40-3)30-31-25(34)32-41(36,37)17-10-16(35)13-33(14-17)24-27-11-15(26)12-28-24/h4-9,11-12,16-17,35H,10,13-14H2,1-3H3,(H,31,32)/t16-,17+/m0/s1.
What are the key properties of (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?
(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide has a molecular weight of 586.61 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide is sourced from PubChem (CID 122702042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).