(2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol

C34H43F3N6O4S — CID 58290893

IUPAC(2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)c[nH]c3n2)c(OC(C)C)cc1C1CCN(C[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C34H43F3N6O4S/c1-19(2)47-27-16-24(23-11-13-43(14-12-23)18-29(44)34(35,36)37)21(5)15-26(27)40-33-41-31-30(22(6)17-38-31)32(42-33)39-25-9-7-8-10-28(25)48(45,46)20(3)4/h7-10,15-17,19-20,23,29,44H,11-14,18H2,1-6H3,(H3,38,39,40,41,42)/t29-/m0/s1
InChIKeyCHLJQWZELDYSRJ-LJAQVGFWSA-N
MW688.82 g/mol
LogP7.13
Rot. Bonds11

About (2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol

(2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol (PubChem CID 58290893) has the molecular formula C34H43F3N6O4S and a molecular weight of 688.82 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol
PubChem CID58290893
Molecular FormulaC34H43F3N6O4S
Molecular Weight688.82 g/mol
Exact Mass688.30
IUPAC Name(2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)c[nH]c3n2)c(OC(C)C)cc1C1CCN(C[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C34H43F3N6O4S/c1-19(2)47-27-16-24(23-11-13-43(14-12-23)18-29(44)34(35,36)37)21(5)15-26(27)40-33-41-31-30(22(6)17-38-31)32(42-33)39-25-9-7-8-10-28(25)48(45,46)20(3)4/h7-10,15-17,19-20,23,29,44H,11-14,18H2,1-6H3,(H3,38,39,40,41,42)/t29-/m0/s1
InChIKeyCHLJQWZELDYSRJ-LJAQVGFWSA-N
XLogP7.13
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol (CID 58290893) is (2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)c[nH]c3n2)c(OC(C)C)cc1C1CCN(C[C@H](O)C(F)(F)F)CC1.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol?
The InChIKey is CHLJQWZELDYSRJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H43F3N6O4S/c1-19(2)47-27-16-24(23-11-13-43(14-12-23)18-29(44)34(35,36)37)21(5)15-26(27)40-33-41-31-30(22(6)17-38-31)32(42-33)39-25-9-7-8-10-28(25)48(45,46)20(3)4/h7-10,15-17,19-20,23,29,44H,11-14,18H2,1-6H3,(H3,38,39,40,41,42)/t29-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol has a molecular weight of 688.82 g/mol, XLogP of 7.13, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 58290893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).