(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide

C26H25F2N5O6S — CID 122648436

IUPAC(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H25F2N5O6S/c1-32(20-4-5-22-23(15-20)39-10-9-38-22)25(34)21(13-16-11-18(27)14-19(28)12-16)30-26(35)31-40(36,37)33-8-6-17-3-2-7-29-24(17)33/h2-5,7,11-12,14-15,21H,6,8-10,13H2,1H3,(H2,30,31,35)/t21-/m0/s1
InChIKeyFMSXYKVXXPYSNS-NRFANRHFSA-N
MW573.58 g/mol
LogP2.31
Rot. Bonds7

About (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide

(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide (PubChem CID 122648436) has the molecular formula C26H25F2N5O6S and a molecular weight of 573.58 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide
PubChem CID122648436
Molecular FormulaC26H25F2N5O6S
Molecular Weight573.58 g/mol
Exact Mass573.15
IUPAC Name(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H25F2N5O6S/c1-32(20-4-5-22-23(15-20)39-10-9-38-22)25(34)21(13-16-11-18(27)14-19(28)12-16)30-26(35)31-40(36,37)33-8-6-17-3-2-7-29-24(17)33/h2-5,7,11-12,14-15,21H,6,8-10,13H2,1H3,(H2,30,31,35)/t21-/m0/s1
InChIKeyFMSXYKVXXPYSNS-NRFANRHFSA-N
XLogP2.31
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.58
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide (CID 122648436) is (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The InChIKey is FMSXYKVXXPYSNS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25F2N5O6S/c1-32(20-4-5-22-23(15-20)39-10-9-38-22)25(34)21(13-16-11-18(27)14-19(28)12-16)30-26(35)31-40(36,37)33-8-6-17-3-2-7-29-24(17)33/h2-5,7,11-12,14-15,21H,6,8-10,13H2,1H3,(H2,30,31,35)/t21-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide?
(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide has a molecular weight of 573.58 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide is sourced from PubChem (CID 122648436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).