[1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

C21H19BrF3N5O3 — CID 67045847

IUPAC[1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccc(C(F)(F)F)c4)c23)C1
InChIInChI=1S/C21H19BrF3N5O3/c22-14-8-26-18-16(17(14)30-6-2-5-13(10-30)28-20(32)33)15(9-27-18)29-19(31)11-3-1-4-12(7-11)21(23,24)25/h1,3-4,7-9,13,28H,2,5-6,10H2,(H,26,27)(H,29,31)(H,32,33)
InChIKeyKMBQHZLALHSCQG-UHFFFAOYSA-N
MW526.31 g/mol
LogP4.83
Rot. Bonds4

About [1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

[1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 67045847) has the molecular formula C21H19BrF3N5O3 and a molecular weight of 526.31 g/mol. Its IUPAC name is [1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID67045847
Molecular FormulaC21H19BrF3N5O3
Molecular Weight526.31 g/mol
Exact Mass525.06
IUPAC Name[1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccc(C(F)(F)F)c4)c23)C1
InChIInChI=1S/C21H19BrF3N5O3/c22-14-8-26-18-16(17(14)30-6-2-5-13(10-30)28-20(32)33)15(9-27-18)29-19(31)11-3-1-4-12(7-11)21(23,24)25/h1,3-4,7-9,13,28H,2,5-6,10H2,(H,26,27)(H,29,31)(H,32,33)
InChIKeyKMBQHZLALHSCQG-UHFFFAOYSA-N
XLogP4.83
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.31
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 67045027
[1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67045451
[1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67081480
N-[5-bromo-4-[(3R)-3-[cyclopropyl(methyl)amino]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 67045110
tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045343
tert-butyl N-[(3R)-1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67081626
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride
CID 67045272
[(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 141399736
tert-butyl N-[(3R)-1-[5-bromo-3-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045242
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;hydrochloride
CID 67045751
N-[5-bromo-4-[3-(methylamino)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide
CID 67045716
tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080983

Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (CID 67045847) is [1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is O=C(O)NC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccc(C(F)(F)F)c4)c23)C1.
What is the InChIKey of [1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is KMBQHZLALHSCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N5O3/c22-14-8-26-18-16(17(14)30-6-2-5-13(10-30)28-20(32)33)15(9-27-18)29-19(31)11-3-1-4-12(7-11)21(23,24)25/h1,3-4,7-9,13,28H,2,5-6,10H2,(H,26,27)(H,29,31)(H,32,33).
What are the key properties of [1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
[1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 526.31 g/mol, XLogP of 4.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 67045847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).