N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide

C20H20BrF3N6O — CID 150016398

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cnc1C(=O)Nc1c[nH]c2ncc(Br)c(N3CCC[C@@H](N)C3)c12
InChIInChI=1S/C20H20BrF3N6O/c1-10-5-11(20(22,23)24)6-26-16(10)19(31)29-14-8-28-18-15(14)17(13(21)7-27-18)30-4-2-3-12(25)9-30/h5-8,12H,2-4,9,25H2,1H3,(H,27,28)(H,29,31)/t12-/m1/s1
InChIKeyDEIYYJSORJYGNS-GFCCVEGCSA-N
MW497.32 g/mol
LogP4.23
Rot. Bonds3

About N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 150016398) has the molecular formula C20H20BrF3N6O and a molecular weight of 497.32 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID150016398
Molecular FormulaC20H20BrF3N6O
Molecular Weight497.32 g/mol
Exact Mass496.08
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cnc1C(=O)Nc1c[nH]c2ncc(Br)c(N3CCC[C@@H](N)C3)c12
InChIInChI=1S/C20H20BrF3N6O/c1-10-5-11(20(22,23)24)6-26-16(10)19(31)29-14-8-28-18-15(14)17(13(21)7-27-18)30-4-2-3-12(25)9-30/h5-8,12H,2-4,9,25H2,1H3,(H,27,28)(H,29,31)/t12-/m1/s1
InChIKeyDEIYYJSORJYGNS-GFCCVEGCSA-N
XLogP4.23
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

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N-ethyl-4-(2-pyridin-2-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
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CID 46868503
2-(4-(6-Bromo-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-phenylacetamide
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8-Cyclopentyl-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 58299762
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CID 59291940
2-[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-methylbenzamide
CID 71277570
7-cyclopentyl-N-phenyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 156634858
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide (CID 150016398) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide is Cc1cc(C(F)(F)F)cnc1C(=O)Nc1c[nH]c2ncc(Br)c(N3CCC[C@@H](N)C3)c12.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is DEIYYJSORJYGNS-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20BrF3N6O/c1-10-5-11(20(22,23)24)6-26-16(10)19(31)29-14-8-28-18-15(14)17(13(21)7-27-18)30-4-2-3-12(25)9-30/h5-8,12H,2-4,9,25H2,1H3,(H,27,28)(H,29,31)/t12-/m1/s1.
What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 497.32 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 150016398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).