2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide

C25H32F2N4O6S — CID 176878840

IUPAC2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(C)CC2)c(F)c1F)c1ccc(OC2CC(OC)C2)cn1
InChIInChI=1S/C25H32F2N4O6S/c1-4-21(20-7-5-16(15-28-20)36-18-13-17(14-18)35-3)37-22-8-6-19(23(26)24(22)27)25(32)29-38(33,34)31-11-9-30(2)10-12-31/h5-8,15,17-18,21H,4,9-14H2,1-3H3,(H,29,32)/t17?,18?,21-/m1/s1
InChIKeyRTGYCADIHSBIHB-WIXQSORDSA-N
MW554.62 g/mol
LogP2.67
Rot. Bonds10

About 2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide

2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 176878840) has the molecular formula C25H32F2N4O6S and a molecular weight of 554.62 g/mol. Its IUPAC name is 2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID176878840
Molecular FormulaC25H32F2N4O6S
Molecular Weight554.62 g/mol
Exact Mass554.20
IUPAC Name2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(C)CC2)c(F)c1F)c1ccc(OC2CC(OC)C2)cn1
InChIInChI=1S/C25H32F2N4O6S/c1-4-21(20-7-5-16(15-28-20)36-18-13-17(14-18)35-3)37-22-8-6-19(23(26)24(22)27)25(32)29-38(33,34)31-11-9-30(2)10-12-31/h5-8,15,17-18,21H,4,9-14H2,1-3H3,(H,29,32)/t17?,18?,21-/m1/s1
InChIKeyRTGYCADIHSBIHB-WIXQSORDSA-N
XLogP2.67
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 176878840) is 2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(C)CC2)c(F)c1F)c1ccc(OC2CC(OC)C2)cn1.
What is the InChIKey of 2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is RTGYCADIHSBIHB-WIXQSORDSA-N. The full InChI is InChI=1S/C25H32F2N4O6S/c1-4-21(20-7-5-16(15-28-20)36-18-13-17(14-18)35-3)37-22-8-6-19(23(26)24(22)27)25(32)29-38(33,34)31-11-9-30(2)10-12-31/h5-8,15,17-18,21H,4,9-14H2,1-3H3,(H,29,32)/t17?,18?,21-/m1/s1.
What are the key properties of 2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide?
2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 554.62 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]-N-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 176878840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).