(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

C28H33ClF3N7O2 — CID 57388495

IUPAC(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCN(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/C28H33ClF3N7O2/c1-38(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
InChIKeyYTAWFPDZHXFMQD-RCKRZAEMSA-N
MW592.07 g/mol
LogP4.79
Rot. Bonds10

About (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (PubChem CID 57388495) has the molecular formula C28H33ClF3N7O2 and a molecular weight of 592.07 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
PubChem CID57388495
Molecular FormulaC28H33ClF3N7O2
Molecular Weight592.07 g/mol
Exact Mass591.23
IUPAC Name(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
SMILESCN(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/C28H33ClF3N7O2/c1-38(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
InChIKeyYTAWFPDZHXFMQD-RCKRZAEMSA-N
XLogP4.79
TPSA115.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.07
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (CID 57388495) is (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is CN(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 (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
The InChIKey is YTAWFPDZHXFMQD-RCKRZAEMSA-N. The full InChI is InChI=1S/C28H33ClF3N7O2/c1-38(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 (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol has a molecular weight of 592.07 g/mol, XLogP of 4.79, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 57388495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).