4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide

C30H35F2N5O5S — CID 176878992

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCN3CCCC3)nc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C30H35F2N5O5S/c1-2-25(24-10-7-21(17-34-24)41-19-20-5-6-20)42-26-11-9-23(28(31)29(26)32)30(38)36-43(39,40)22-8-12-27(35-18-22)33-13-16-37-14-3-4-15-37/h7-12,17-18,20,25H,2-6,13-16,19H2,1H3,(H,33,35)(H,36,38)/t25-/m1/s1
InChIKeyCHLWTECBXLSGMG-RUZDIDTESA-N
MW615.70 g/mol
LogP4.70
Rot. Bonds14

About 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide (PubChem CID 176878992) has the molecular formula C30H35F2N5O5S and a molecular weight of 615.70 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide
PubChem CID176878992
Molecular FormulaC30H35F2N5O5S
Molecular Weight615.70 g/mol
Exact Mass615.23
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCN3CCCC3)nc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C30H35F2N5O5S/c1-2-25(24-10-7-21(17-34-24)41-19-20-5-6-20)42-26-11-9-23(28(31)29(26)32)30(38)36-43(39,40)22-8-12-27(35-18-22)33-13-16-37-14-3-4-15-37/h7-12,17-18,20,25H,2-6,13-16,19H2,1H3,(H,33,35)(H,36,38)/t25-/m1/s1
InChIKeyCHLWTECBXLSGMG-RUZDIDTESA-N
XLogP4.70
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.70
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide with MolForge

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Related Compounds

CID 3352192
CID 3352192
CID 5082469
CID 5082469
CID 176878768
CID 176878768
CID 176878770
CID 176878770
CID 176878773
CID 176878773
CID 176878784
CID 176878784
CID 176878793
CID 176878793
CID 176878799
CID 176878799
CID 176878800
CID 176878800
CID 176878802
CID 176878802
CID 176878805
CID 176878805
CID 176878807
CID 176878807

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide (CID 176878992) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCN3CCCC3)nc2)c(F)c1F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide?
The InChIKey is CHLWTECBXLSGMG-RUZDIDTESA-N. The full InChI is InChI=1S/C30H35F2N5O5S/c1-2-25(24-10-7-21(17-34-24)41-19-20-5-6-20)42-26-11-9-23(28(31)29(26)32)30(38)36-43(39,40)22-8-12-27(35-18-22)33-13-16-37-14-3-4-15-37/h7-12,17-18,20,25H,2-6,13-16,19H2,1H3,(H,33,35)(H,36,38)/t25-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide has a molecular weight of 615.70 g/mol, XLogP of 4.70, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide is sourced from PubChem (CID 176878992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).