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

C31H35F2N3O6S — CID 176879021

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(O[C@H]3CCCN(C)C3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C31H35F2N3O6S/c1-3-27(26-14-10-22(17-34-26)40-19-20-6-7-20)42-28-15-13-25(29(32)30(28)33)31(37)35-43(38,39)24-11-8-21(9-12-24)41-23-5-4-16-36(2)18-23/h8-15,17,20,23,27H,3-7,16,18-19H2,1-2H3,(H,35,37)/t23-,27+/m0/s1
InChIKeyVTEGLMQWKGVDPV-WNCULLNHSA-N
MW615.70 g/mol
LogP5.27
Rot. Bonds12

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

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide (PubChem CID 176879021) has the molecular formula C31H35F2N3O6S 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-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide
PubChem CID176879021
Molecular FormulaC31H35F2N3O6S
Molecular Weight615.70 g/mol
Exact Mass615.22
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(O[C@H]3CCCN(C)C3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C31H35F2N3O6S/c1-3-27(26-14-10-22(17-34-26)40-19-20-6-7-20)42-28-15-13-25(29(32)30(28)33)31(37)35-43(38,39)24-11-8-21(9-12-24)41-23-5-4-16-36(2)18-23/h8-15,17,20,23,27H,3-7,16,18-19H2,1-2H3,(H,35,37)/t23-,27+/m0/s1
InChIKeyVTEGLMQWKGVDPV-WNCULLNHSA-N
XLogP5.27
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide with MolForge

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Related Compounds

4-fluoro-N-[[(3S,9R,10R)-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12,15-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide
CID 71470348
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)pyridin-2-yl]methyl]piperidin-4-yl]methoxy]benzamide
CID 118110673
US11020381, Example 119
CID 137525618
US11020381, Example 70
CID 137525650
US11020381, Example 118
CID 137525673
US11020381, Example 120
CID 137525677
US11020381, Example 124
CID 137525743
US11020381, Example 125
CID 137525920
US11020381, Example 117
CID 137525953
N-[(4-fluorophenyl)methyl]-2-methoxy-5-(morpholine-4-carbonyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzenesulfonamide
CID 162659023
N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide
CID 165416604
N-tert-butylsulfonyl-4-[(1R)-1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide
CID 167530800

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide (CID 176879021) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(O[C@H]3CCCN(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-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide?
The InChIKey is VTEGLMQWKGVDPV-WNCULLNHSA-N. The full InChI is InChI=1S/C31H35F2N3O6S/c1-3-27(26-14-10-22(17-34-26)40-19-20-6-7-20)42-28-15-13-25(29(32)30(28)33)31(37)35-43(38,39)24-11-8-21(9-12-24)41-23-5-4-16-36(2)18-23/h8-15,17,20,23,27H,3-7,16,18-19H2,1-2H3,(H,35,37)/t23-,27+/m0/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide has a molecular weight of 615.70 g/mol, XLogP of 5.27, 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-[(3S)-1-methylpiperidin-3-yl]oxyphenyl]sulfonylbenzamide is sourced from PubChem (CID 176879021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).