(1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C26H34F2N6O5S — CID 139509253

IUPAC(1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(C)cn2)nnc1[C@@H]1CCC(F)(F)C1
InChIInChI=1S/C26H34F2N6O5S/c1-15(2)39-22(23-29-13-16(3)14-30-23)17(4)40(35,36)33-25-32-31-24(18-10-11-26(27,28)12-18)34(25)21-19(37-5)8-7-9-20(21)38-6/h7-9,13-15,17-18,22H,10-12H2,1-6H3,(H,32,33)/t17-,18+,22+/m0/s1
InChIKeyXNEFMQNYDXZXTI-NJNPRVFISA-N
MW580.66 g/mol
LogP4.58
Rot. Bonds11

About (1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 139509253) has the molecular formula C26H34F2N6O5S and a molecular weight of 580.66 g/mol. Its IUPAC name is (1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
PubChem CID139509253
Molecular FormulaC26H34F2N6O5S
Molecular Weight580.66 g/mol
Exact Mass580.23
IUPAC Name(1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(C)cn2)nnc1[C@@H]1CCC(F)(F)C1
InChIInChI=1S/C26H34F2N6O5S/c1-15(2)39-22(23-29-13-16(3)14-30-23)17(4)40(35,36)33-25-32-31-24(18-10-11-26(27,28)12-18)34(25)21-19(37-5)8-7-9-20(21)38-6/h7-9,13-15,17-18,22H,10-12H2,1-6H3,(H,32,33)/t17-,18+,22+/m0/s1
InChIKeyXNEFMQNYDXZXTI-NJNPRVFISA-N
XLogP4.58
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-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 (1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The IUPAC name of (1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 139509253) is (1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.
What is the SMILES notation for (1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The canonical SMILES for (1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2ncc(C)cn2)nnc1[C@@H]1CCC(F)(F)C1.
What is the InChIKey of (1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The InChIKey is XNEFMQNYDXZXTI-NJNPRVFISA-N. The full InChI is InChI=1S/C26H34F2N6O5S/c1-15(2)39-22(23-29-13-16(3)14-30-23)17(4)40(35,36)33-25-32-31-24(18-10-11-26(27,28)12-18)34(25)21-19(37-5)8-7-9-20(21)38-6/h7-9,13-15,17-18,22H,10-12H2,1-6H3,(H,32,33)/t17-,18+,22+/m0/s1.
What are the key properties of (1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
(1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 580.66 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N-[5-[(1R)-3,3-difluorocyclopentyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 139509253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).