(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide

C24H19F2N7O4S2 — CID 122648098

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)n1ccc2cncnc21)c1ccc2scnc2c1
InChIInChI=1S/C24H19F2N7O4S2/c1-32(18-2-3-21-19(10-18)29-13-38-21)23(34)20(8-14-6-16(25)9-17(26)7-14)30-24(35)31-39(36,37)33-5-4-15-11-27-12-28-22(15)33/h2-7,9-13,20H,8H2,1H3,(H2,30,31,35)/t20-/m0/s1
InChIKeyUYTSUZJUFZYWPH-FQEVSTJZSA-N
MW571.59 g/mol
LogP2.99
Rot. Bonds7

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide (PubChem CID 122648098) has the molecular formula C24H19F2N7O4S2 and a molecular weight of 571.59 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide
PubChem CID122648098
Molecular FormulaC24H19F2N7O4S2
Molecular Weight571.59 g/mol
Exact Mass571.09
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)n1ccc2cncnc21)c1ccc2scnc2c1
InChIInChI=1S/C24H19F2N7O4S2/c1-32(18-2-3-21-19(10-18)29-13-38-21)23(34)20(8-14-6-16(25)9-17(26)7-14)30-24(35)31-39(36,37)33-5-4-15-11-27-12-28-22(15)33/h2-7,9-13,20H,8H2,1H3,(H2,30,31,35)/t20-/m0/s1
InChIKeyUYTSUZJUFZYWPH-FQEVSTJZSA-N
XLogP2.99
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.59
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide with MolForge

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Related Compounds

N-[4-[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 44448700
US10035760, Example ZY-17
CID 118037717
US10035760, Example ZY-16
CID 118038284
US10035760, Example ZY-14
CID 118038407
US10221129, Example CA-154
CID 122648092
US10221129, Example CA-157
CID 122648093
US10221129, Example CA-155
CID 122648094
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methyl-propanamide
CID 122648099
US10221129, Example VN-17
CID 122648100
US10221129, Example CA-121
CID 122648151
US10221129, Example ZY-18
CID 122648152
US10221129, Example VN-23
CID 122648177

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide (CID 122648098) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)n1ccc2cncnc21)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide?
The InChIKey is UYTSUZJUFZYWPH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19F2N7O4S2/c1-32(18-2-3-21-19(10-18)29-13-38-21)23(34)20(8-14-6-16(25)9-17(26)7-14)30-24(35)31-39(36,37)33-5-4-15-11-27-12-28-22(15)33/h2-7,9-13,20H,8H2,1H3,(H2,30,31,35)/t20-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide has a molecular weight of 571.59 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-(pyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)propanamide is sourced from PubChem (CID 122648098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).