4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid

C30H31F4N5O4 — CID 69372521

IUPAC4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1c(CN2CCC[C@@H]2CO)cccc1Nc1c(C(N)=O)cnc2[nH]c(-c3ccc(F)cc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30FN5O2.C2HF3O2/c1-2-21-18(15-34-12-4-6-20(34)16-35)5-3-7-24(21)32-26-22-13-25(17-8-10-19(29)11-9-17)33-28(22)31-14-23(26)27(30)36;3-2(4,5)1(6)7/h3,5,7-11,13-14,20,35H,2,4,6,12,15-16H2,1H3,(H2,30,36)(H2,31,32,33);(H,6,7)/t20-;/m1./s1
InChIKeyQLEFTFKVYLHIQZ-VEIFNGETSA-N
MW601.60 g/mol
LogP5.36
Rot. Bonds8

About 4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid

4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69372521) has the molecular formula C30H31F4N5O4 and a molecular weight of 601.60 g/mol. Its IUPAC name is 4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69372521
Molecular FormulaC30H31F4N5O4
Molecular Weight601.60 g/mol
Exact Mass601.23
IUPAC Name4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1c(CN2CCC[C@@H]2CO)cccc1Nc1c(C(N)=O)cnc2[nH]c(-c3ccc(F)cc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30FN5O2.C2HF3O2/c1-2-21-18(15-34-12-4-6-20(34)16-35)5-3-7-24(21)32-26-22-13-25(17-8-10-19(29)11-9-17)33-28(22)31-14-23(26)27(30)36;3-2(4,5)1(6)7/h3,5,7-11,13-14,20,35H,2,4,6,12,15-16H2,1H3,(H2,30,36)(H2,31,32,33);(H,6,7)/t20-;/m1./s1
InChIKeyQLEFTFKVYLHIQZ-VEIFNGETSA-N
XLogP5.36
TPSA144.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 69372521) is 4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is CCc1c(CN2CCC[C@@H]2CO)cccc1Nc1c(C(N)=O)cnc2[nH]c(-c3ccc(F)cc3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QLEFTFKVYLHIQZ-VEIFNGETSA-N. The full InChI is InChI=1S/C28H30FN5O2.C2HF3O2/c1-2-21-18(15-34-12-4-6-20(34)16-35)5-3-7-24(21)32-26-22-13-25(17-8-10-19(29)11-9-17)33-28(22)31-14-23(26)27(30)36;3-2(4,5)1(6)7/h3,5,7-11,13-14,20,35H,2,4,6,12,15-16H2,1H3,(H2,30,36)(H2,31,32,33);(H,6,7)/t20-;/m1./s1.
What are the key properties of 4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.60 g/mol, XLogP of 5.36, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69372521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).