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

C28H33ClF3N7O4S — CID 57388540

IUPACN-[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
SMILESCS(=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
InChIInChI=1S/C28H33ClF3N7O4S/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)/t15-,22-,24-,25+/m1/s1
InChIKeyRXGUGWJYANBPMV-RCKRZAEMSA-N
MW656.13 g/mol
LogP4.12
Rot. Bonds11

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

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 (PubChem CID 57388540) has the molecular formula C28H33ClF3N7O4S and a molecular weight of 656.13 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.

Molecular Properties

Compound NameN-[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
PubChem CID57388540
Molecular FormulaC28H33ClF3N7O4S
Molecular Weight656.13 g/mol
Exact Mass655.20
IUPAC NameN-[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
SMILESCS(=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
InChIInChI=1S/C28H33ClF3N7O4S/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)/t15-,22-,24-,25+/m1/s1
InChIKeyRXGUGWJYANBPMV-RCKRZAEMSA-N
XLogP4.12
TPSA149.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.13
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 57388540) 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.
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?
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 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.
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?
The InChIKey is RXGUGWJYANBPMV-RCKRZAEMSA-N. The full InChI is InChI=1S/C28H33ClF3N7O4S/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)/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?
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 has a molecular weight of 656.13 g/mol, XLogP of 4.12, 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 is sourced from PubChem (CID 57388540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).