(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide

C24H21F2N7O4S2 — CID 122648099

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide (PubChem CID 122648099) has the molecular formula C24H21F2N7O4S2 and a molecular weight of 573.61 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide
• PubChem CID: 122648099
• Molecular Formula: C24H21F2N7O4S2
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.11
• IUPAC Name: (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide
• SMILES: CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cncnc21)c1ccc2scnc2c1
• InChI: InChI=1S/C24H21F2N7O4S2/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/h2-3,6-7,9-13,20H,4-5,8H2,1H3,(H2,30,31,35)/t20-/m0/s1
• InChIKey: PFMFYPTWPWJNGE-FQEVSTJZSA-N
• XLogP: 2.55
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide?

The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide (CID 122648099) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide.

What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide?

The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide 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)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide?

The InChIKey is PFMFYPTWPWJNGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21F2N7O4S2/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/h2-3,6-7,9-13,20H,4-5,8H2,1H3,(H2,30,31,35)/t20-/m0/s1.

What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide?

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide has a molecular weight of 573.61 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide is sourced from PubChem (CID 122648099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).