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

C25H27FN8O5S — CID 122702173

IUPAC(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H]2C[C@@H](O)CN(c3ncc(F)cn3)C2)nnc1-c1cncc(C)c1
InChIInChI=1S/C25H27FN8O5S/c1-15-7-16(10-27-9-15)23-30-31-25(34(23)22-20(38-2)5-4-6-21(22)39-3)32-40(36,37)19-8-18(35)13-33(14-19)24-28-11-17(26)12-29-24/h4-7,9-12,18-19,35H,8,13-14H2,1-3H3,(H,31,32)/t18-,19+/m1/s1
InChIKeyMSNUMZBIDGKDBN-MOPGFXCFSA-N
MW570.61 g/mol
LogP1.97
Rot. Bonds8

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

(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide (PubChem CID 122702173) has the molecular formula C25H27FN8O5S and a molecular weight of 570.61 g/mol. Its IUPAC name is (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide.

Molecular Properties

Compound Name(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
PubChem CID122702173
Molecular FormulaC25H27FN8O5S
Molecular Weight570.61 g/mol
Exact Mass570.18
IUPAC Name(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H]2C[C@@H](O)CN(c3ncc(F)cn3)C2)nnc1-c1cncc(C)c1
InChIInChI=1S/C25H27FN8O5S/c1-15-7-16(10-27-9-15)23-30-31-25(34(23)22-20(38-2)5-4-6-21(22)39-3)32-40(36,37)19-8-18(35)13-33(14-19)24-28-11-17(26)12-29-24/h4-7,9-12,18-19,35H,8,13-14H2,1-3H3,(H,31,32)/t18-,19+/m1/s1
InChIKeyMSNUMZBIDGKDBN-MOPGFXCFSA-N
XLogP1.97
TPSA157.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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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 (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?
The IUPAC name of (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide (CID 122702173) is (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide.
What is the SMILES notation for (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?
The canonical SMILES for (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H]2C[C@@H](O)CN(c3ncc(F)cn3)C2)nnc1-c1cncc(C)c1.
What is the InChIKey of (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?
The InChIKey is MSNUMZBIDGKDBN-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H27FN8O5S/c1-15-7-16(10-27-9-15)23-30-31-25(34(23)22-20(38-2)5-4-6-21(22)39-3)32-40(36,37)19-8-18(35)13-33(14-19)24-28-11-17(26)12-29-24/h4-7,9-12,18-19,35H,8,13-14H2,1-3H3,(H,31,32)/t18-,19+/m1/s1.
What are the key properties of (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide?
(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide has a molecular weight of 570.61 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide is sourced from PubChem (CID 122702173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).