N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide

C36H40F3N7O2S — CID 157226947

IUPACN-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide
SMILESCCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)C6CC6)(C4)C5)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1
InChIInChI=1S/C36H40F3N7O2S/c1-3-29-42-31(26-13-28(49-33(26)43-29)30(47)36(37,38)39)41-23-8-10-45(11-9-23)15-22-6-7-27-25(20(22)2)12-24(14-40)46(27)19-34-16-35(17-34,18-34)44-32(48)21-4-5-21/h6-7,12-13,21,23,30,47H,3-5,8-11,15-19H2,1-2H3,(H,44,48)(H,41,42,43)
InChIKeyBCANVNKXEKMFEE-UHFFFAOYSA-N
MW691.82 g/mol
LogP6.51
Rot. Bonds10

About N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide

N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide (PubChem CID 157226947) has the molecular formula C36H40F3N7O2S and a molecular weight of 691.82 g/mol. Its IUPAC name is N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide
PubChem CID157226947
Molecular FormulaC36H40F3N7O2S
Molecular Weight691.82 g/mol
Exact Mass691.29
IUPAC NameN-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide
SMILESCCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)C6CC6)(C4)C5)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1
InChIInChI=1S/C36H40F3N7O2S/c1-3-29-42-31(26-13-28(49-33(26)43-29)30(47)36(37,38)39)41-23-8-10-45(11-9-23)15-22-6-7-27-25(20(22)2)12-24(14-40)46(27)19-34-16-35(17-34,18-34)44-32(48)21-4-5-21/h6-7,12-13,21,23,30,47H,3-5,8-11,15-19H2,1-2H3,(H,44,48)(H,41,42,43)
InChIKeyBCANVNKXEKMFEE-UHFFFAOYSA-N
XLogP6.51
TPSA119.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide (CID 157226947) is N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide is CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)C6CC6)(C4)C5)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1.
What is the InChIKey of N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide?
The InChIKey is BCANVNKXEKMFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N7O2S/c1-3-29-42-31(26-13-28(49-33(26)43-29)30(47)36(37,38)39)41-23-8-10-45(11-9-23)15-22-6-7-27-25(20(22)2)12-24(14-40)46(27)19-34-16-35(17-34,18-34)44-32(48)21-4-5-21/h6-7,12-13,21,23,30,47H,3-5,8-11,15-19H2,1-2H3,(H,44,48)(H,41,42,43).
What are the key properties of N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide?
N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide has a molecular weight of 691.82 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide is sourced from PubChem (CID 157226947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).