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

C26H34F2N4O5S — CID 176878957

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(C(C)C)CC2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C26H34F2N4O5S/c1-4-22(21-9-7-19(15-29-21)36-16-18-5-6-18)37-23-10-8-20(24(27)25(23)28)26(33)30-38(34,35)32-13-11-31(12-14-32)17(2)3/h7-10,15,17-18,22H,4-6,11-14,16H2,1-3H3,(H,30,33)/t22-/m1/s1
InChIKeyRBNUGBBLEJLJDR-JOCHJYFZSA-N
MW552.64 g/mol
LogP3.68
Rot. Bonds11

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

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 176878957) has the molecular formula C26H34F2N4O5S and a molecular weight of 552.64 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide
PubChem CID176878957
Molecular FormulaC26H34F2N4O5S
Molecular Weight552.64 g/mol
Exact Mass552.22
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(C(C)C)CC2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C26H34F2N4O5S/c1-4-22(21-9-7-19(15-29-21)36-16-18-5-6-18)37-23-10-8-20(24(27)25(23)28)26(33)30-38(34,35)32-13-11-31(12-14-32)17(2)3/h7-10,15,17-18,22H,4-6,11-14,16H2,1-3H3,(H,30,33)/t22-/m1/s1
InChIKeyRBNUGBBLEJLJDR-JOCHJYFZSA-N
XLogP3.68
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-propan-2-ylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide (CID 176878957) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(C(C)C)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-propan-2-ylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is RBNUGBBLEJLJDR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34F2N4O5S/c1-4-22(21-9-7-19(15-29-21)36-16-18-5-6-18)37-23-10-8-20(24(27)25(23)28)26(33)30-38(34,35)32-13-11-31(12-14-32)17(2)3/h7-10,15,17-18,22H,4-6,11-14,16H2,1-3H3,(H,30,33)/t22-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 552.64 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-propan-2-ylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 176878957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).