4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide

C30H33F2N3O6S — CID 176878768

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(O[C@@H]3CCN(C)C3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C30H33F2N3O6S/c1-3-26(25-12-8-21(16-33-25)39-18-19-4-5-19)41-27-13-11-24(28(31)29(27)32)30(36)34-42(37,38)23-9-6-20(7-10-23)40-22-14-15-35(2)17-22/h6-13,16,19,22,26H,3-5,14-15,17-18H2,1-2H3,(H,34,36)/t22-,26-/m1/s1
InChIKeyOVOPIRNJGKIAHD-ATIYNZHBSA-N
MW601.67 g/mol
LogP4.88
Rot. Bonds12

About 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide (PubChem CID 176878768) has the molecular formula C30H33F2N3O6S and a molecular weight of 601.67 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide
PubChem CID176878768
Molecular FormulaC30H33F2N3O6S
Molecular Weight601.67 g/mol
Exact Mass601.21
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(O[C@@H]3CCN(C)C3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C30H33F2N3O6S/c1-3-26(25-12-8-21(16-33-25)39-18-19-4-5-19)41-27-13-11-24(28(31)29(27)32)30(36)34-42(37,38)23-9-6-20(7-10-23)40-22-14-15-35(2)17-22/h6-13,16,19,22,26H,3-5,14-15,17-18H2,1-2H3,(H,34,36)/t22-,26-/m1/s1
InChIKeyOVOPIRNJGKIAHD-ATIYNZHBSA-N
XLogP4.88
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide (CID 176878768) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(O[C@@H]3CCN(C)C3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide?
The InChIKey is OVOPIRNJGKIAHD-ATIYNZHBSA-N. The full InChI is InChI=1S/C30H33F2N3O6S/c1-3-26(25-12-8-21(16-33-25)39-18-19-4-5-19)41-27-13-11-24(28(31)29(27)32)30(36)34-42(37,38)23-9-6-20(7-10-23)40-22-14-15-35(2)17-22/h6-13,16,19,22,26H,3-5,14-15,17-18H2,1-2H3,(H,34,36)/t22-,26-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide has a molecular weight of 601.67 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfonylbenzamide is sourced from PubChem (CID 176878768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).