N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride

C28H34Cl2F3N7O4S — CID 57388539

About N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride

N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride (PubChem CID 57388539) has the molecular formula C28H34Cl2F3N7O4S and a molecular weight of 692.59 g/mol. Its IUPAC name is N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride
• PubChem CID: 57388539
• Molecular Formula: C28H34Cl2F3N7O4S
• Molecular Weight: 692.59 g/mol
• Exact Mass: 691.17
• IUPAC Name: N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride
• SMILES: CS(=O)(=O)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.Cl
• InChI: InChI=1S/C28H33ClF3N7O4S.ClH/c1-44(42,43)38(8-3-2-4-23-36-20-11-18(28(30,31)32)19(29)12-21(20)37-23)13-15-10-22(25(41)24(15)40)39-9-7-17-26(35-16-5-6-16)33-14-34-27(17)39;/h7,9,11-12,14-16,22,24-25,40-41H,2-6,8,10,13H2,1H3,(H,36,37)(H,33,34,35);1H/t15-,22-,24-,25+;/m1./s1
• InChIKey: ZUTSBNRUBSROMO-YSHFGOQDSA-N
• XLogP: 4.54
• TPSA: 149.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.59
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride?

The IUPAC name of N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride (CID 57388539) is N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride.

What is the SMILES notation for N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride?

The canonical SMILES for N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride is CS(=O)(=O)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.Cl.

What is the InChIKey of N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride?

The InChIKey is ZUTSBNRUBSROMO-YSHFGOQDSA-N. The full InChI is InChI=1S/C28H33ClF3N7O4S.ClH/c1-44(42,43)38(8-3-2-4-23-36-20-11-18(28(30,31)32)19(29)12-21(20)37-23)13-15-10-22(25(41)24(15)40)39-9-7-17-26(35-16-5-6-16)33-14-34-27(17)39;/h7,9,11-12,14-16,22,24-25,40-41H,2-6,8,10,13H2,1H3,(H,36,37)(H,33,34,35);1H/t15-,22-,24-,25+;/m1./s1.

What are the key properties of N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride?

N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride has a molecular weight of 692.59 g/mol, XLogP of 4.54, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 57388539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).