3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid)

C37H39F10N9O9 — CID 158392190

IUPAC3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid)
SMILESN#CCC(CN1CCC(Oc2cc(F)cc(C(=O)NCCN3CCOCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36FN9O3.3C2HF3O2/c32-24-15-22(31(42)35-7-10-39-11-13-43-14-12-39)16-27(17-24)44-26-3-8-40(9-4-26)20-25(1-5-33)41-19-23(18-38-41)29-28-2-6-34-30(28)37-21-36-29;3*3-2(4,5)1(6)7/h2,6,15-19,21,25-26H,1,3-4,7-14,20H2,(H,35,42)(H,34,36,37);3*(H,6,7)
InChIKeyGXCFHCPGYWHZMU-UHFFFAOYSA-N
MW943.75 g/mol
LogP4.92
Rot. Bonds11

About 3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid)

3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 158392190) has the molecular formula C37H39F10N9O9 and a molecular weight of 943.75 g/mol. Its IUPAC name is 3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID158392190
Molecular FormulaC37H39F10N9O9
Molecular Weight943.75 g/mol
Exact Mass943.27
IUPAC Name3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid)
SMILESN#CCC(CN1CCC(Oc2cc(F)cc(C(=O)NCCN3CCOCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36FN9O3.3C2HF3O2/c32-24-15-22(31(42)35-7-10-39-11-13-43-14-12-39)16-27(17-24)44-26-3-8-40(9-4-26)20-25(1-5-33)41-19-23(18-38-41)29-28-2-6-34-30(28)37-21-36-29;3*3-2(4,5)1(6)7/h2,6,15-19,21,25-26H,1,3-4,7-14,20H2,(H,35,42)(H,34,36,37);3*(H,6,7)
InChIKeyGXCFHCPGYWHZMU-UHFFFAOYSA-N
XLogP4.92
TPSA249.12 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.75
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid) (CID 158392190) is 3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid) is N#CCC(CN1CCC(Oc2cc(F)cc(C(=O)NCCN3CCOCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is GXCFHCPGYWHZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN9O3.3C2HF3O2/c32-24-15-22(31(42)35-7-10-39-11-13-43-14-12-39)16-27(17-24)44-26-3-8-40(9-4-26)20-25(1-5-33)41-19-23(18-38-41)29-28-2-6-34-30(28)37-21-36-29;3*3-2(4,5)1(6)7/h2,6,15-19,21,25-26H,1,3-4,7-14,20H2,(H,35,42)(H,34,36,37);3*(H,6,7).
What are the key properties of 3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid)?
3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 943.75 g/mol, XLogP of 4.92, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluoro-N-(2-morpholin-4-ylethyl)benzamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158392190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).