N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C33H34F3N7O4 — CID 67158164

IUPACN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCOC(CN3CCCC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33N7O2.C2HF3O2/c39-31(28-8-3-5-22(34-28)18-38-13-14-40-23(20-38)19-37-11-1-2-12-37)35-29-15-21(16-30-26(29)17-33-36-30)24-6-4-7-27-25(24)9-10-32-27;3-2(4,5)1(6)7/h3-10,15-17,23,32H,1-2,11-14,18-20H2,(H,33,36)(H,35,39);(H,6,7)
InChIKeyOQVMUFJLXNADIN-UHFFFAOYSA-N
MW649.67 g/mol
LogP5.29
Rot. Bonds7

About N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67158164) has the molecular formula C33H34F3N7O4 and a molecular weight of 649.67 g/mol. Its IUPAC name is N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67158164
Molecular FormulaC33H34F3N7O4
Molecular Weight649.67 g/mol
Exact Mass649.26
IUPAC NameN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCOC(CN3CCCC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33N7O2.C2HF3O2/c39-31(28-8-3-5-22(34-28)18-38-13-14-40-23(20-38)19-37-11-1-2-12-37)35-29-15-21(16-30-26(29)17-33-36-30)24-6-4-7-27-25(24)9-10-32-27;3-2(4,5)1(6)7/h3-10,15-17,23,32H,1-2,11-14,18-20H2,(H,33,36)(H,35,39);(H,6,7)
InChIKeyOQVMUFJLXNADIN-UHFFFAOYSA-N
XLogP5.29
TPSA139.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67158164) is N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCOC(CN3CCCC3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OQVMUFJLXNADIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2.C2HF3O2/c39-31(28-8-3-5-22(34-28)18-38-13-14-40-23(20-38)19-37-11-1-2-12-37)35-29-15-21(16-30-26(29)17-33-36-30)24-6-4-7-27-25(24)9-10-32-27;3-2(4,5)1(6)7/h3-10,15-17,23,32H,1-2,11-14,18-20H2,(H,33,36)(H,35,39);(H,6,7).
What are the key properties of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 649.67 g/mol, XLogP of 5.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67158164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).