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

C30H35F2N5O5S — CID 176878799

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(NC3CCN(C)CC3)nc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C30H35F2N5O5S/c1-3-25(24-9-6-21(16-33-24)41-18-19-4-5-19)42-26-10-8-23(28(31)29(26)32)30(38)36-43(39,40)22-7-11-27(34-17-22)35-20-12-14-37(2)15-13-20/h6-11,16-17,19-20,25H,3-5,12-15,18H2,1-2H3,(H,34,35)(H,36,38)/t25-/m1/s1
InChIKeyIMMMHJNYFQKIHW-RUZDIDTESA-N
MW615.70 g/mol
LogP4.70
Rot. Bonds12

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

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide (PubChem CID 176878799) 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-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide
PubChem CID176878799
Molecular FormulaC30H35F2N5O5S
Molecular Weight615.70 g/mol
Exact Mass615.23
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(NC3CCN(C)CC3)nc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C30H35F2N5O5S/c1-3-25(24-9-6-21(16-33-24)41-18-19-4-5-19)42-26-10-8-23(28(31)29(26)32)30(38)36-43(39,40)22-7-11-27(34-17-22)35-20-12-14-37(2)15-13-20/h6-11,16-17,19-20,25H,3-5,12-15,18H2,1-2H3,(H,34,35)(H,36,38)/t25-/m1/s1
InChIKeyIMMMHJNYFQKIHW-RUZDIDTESA-N
XLogP4.70
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
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-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide with MolForge

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Related Compounds

N-Ethyl-5-fluoro-N-isopropyl-2-((4-(7-(((2S,5R)-5-(pyridine-3-sulfonamido)tetrahydro-2H-pyran-2-yl)methyl)-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl)oxy)benzamide
CID 166131258
(R)-2,3-difluoro-N-((4-((1-methylpiperidin-4-yl)oxy)piperidin-1-yl)sulfonyl)-4-(1-(5-(pyridin-2-yloxy)pyridin-2-yl)propoxy)benzamide
CID 176878762
4-((R)-1-(5-(cyclopropylmethoxy)pyridin-2-yl)propoxy)-2,3-difluoro-N-((4-(((R)-1-methylpyrrolidin-3-yl)oxy)phenyl)sulfonyl)benzamide
CID 176878768
(R)-4-(1-(5-(cyclopropylmethoxy)pyridin-2-yl)propoxy)-2,3-difluoro-N-((4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)sulfonyl)benzamide
CID 176878770
2,3-difluoro-N-((4-((1-methylpiperidin-3-yl)oxy)phenyl)sulfonyl)-4-((R)-1-(5-(pyridin-2-yloxy)pyridin-2-yl)propoxy)benzamide
CID 176878773
N-((4-(2-(dimethylamino)ethoxy)phenyl)sulfonyl)-2,3-difluoro-4-((R)-1-(5-((1R,3R)-3-methoxycyclobutoxy)pyridin-2-yl)propoxy)benzamide
CID 176878784
(R)-2,3-difluoro-N-((1-methylpiperidin-4-yl)sulfonyl)-4-(1-(5-(pyridin-2-yloxy)pyridin-2-yl)propoxy)benzamide
CID 176878793
(R)-4-(1-(5-(cyclopropylmethoxy)pyridin-2-yl)propoxy)-N-((4-((1-(cyclopropylmethyl)piperidin-4-yl)oxy)piperidin-1-yl)sulfonyl)-2,3-difluorobenzamide
CID 176878796
(R)-4-(1-(5-(cyclopropylmethoxy)pyridin-2-yl)propoxy)-2,3-difluoro-N-((6-((1-isopropylpiperidin-4-yl)amino)pyridin-3-yl)sulfonyl)benzamide
CID 176878800
(R)-4-(1-(5-(cyclopropylmethoxy)pyridin-2-yl)propoxy)-N-((4-(2-(dimethylamino)ethoxy)phenyl)sulfonyl)-3-(trifluoromethyl)benzamide
CID 176878802
(R)-4-(1-(5-(cyclopropylmethoxy)pyridin-2-yl)propoxy)-N-((1-(dimethylamino)-2-methylpropan-2-yl)sulfonyl)-2,3-difluorobenzamide
CID 176878805
(R)-4-(1-(5-(cyclopropylmethoxy)pyridin-2-yl)propoxy)-2,3-difluoro-N-((4-(2-(piperidin-1-yl)ethoxy)phenyl)sulfonyl)benzamide
CID 176878807

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide (CID 176878799) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(NC3CCN(C)CC3)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-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide?
The InChIKey is IMMMHJNYFQKIHW-RUZDIDTESA-N. The full InChI is InChI=1S/C30H35F2N5O5S/c1-3-25(24-9-6-21(16-33-24)41-18-19-4-5-19)42-26-10-8-23(28(31)29(26)32)30(38)36-43(39,40)22-7-11-27(34-17-22)35-20-12-14-37(2)15-13-20/h6-11,16-17,19-20,25H,3-5,12-15,18H2,1-2H3,(H,34,35)(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-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide has a molecular weight of 615.70 g/mol, XLogP of 4.70, 12 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-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]sulfonyl]benzamide is sourced from PubChem (CID 176878799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).