N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride

C22H25BrClN5O — CID 67045549

IUPACN-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride
SMILESCl.NC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4c4ccccc4)c23)C1
InChIInChI=1S/C22H24BrN5O.ClH/c23-17-10-25-21-19(20(17)28-8-4-7-14(24)12-28)18(11-26-21)27-22(29)16-9-15(16)13-5-2-1-3-6-13;/h1-3,5-6,10-11,14-16H,4,7-9,12,24H2,(H,25,26)(H,27,29);1H
InChIKeyQBAJTVAHJKVENB-UHFFFAOYSA-N
MW490.83 g/mol
LogP4.42
Rot. Bonds4

About N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride

N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride (PubChem CID 67045549) has the molecular formula C22H25BrClN5O and a molecular weight of 490.83 g/mol. Its IUPAC name is N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride
PubChem CID67045549
Molecular FormulaC22H25BrClN5O
Molecular Weight490.83 g/mol
Exact Mass489.09
IUPAC NameN-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride
SMILESCl.NC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4c4ccccc4)c23)C1
InChIInChI=1S/C22H24BrN5O.ClH/c23-17-10-25-21-19(20(17)28-8-4-7-14(24)12-28)18(11-26-21)27-22(29)16-9-15(16)13-5-2-1-3-6-13;/h1-3,5-6,10-11,14-16H,4,7-9,12,24H2,(H,25,26)(H,27,29);1H
InChIKeyQBAJTVAHJKVENB-UHFFFAOYSA-N
XLogP4.42
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.83
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;dihydrochloride
CID 131749450
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylacetamide;hydrochloride
CID 67045974
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclobutanecarboxamide;hydrochloride
CID 67045502
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclobutanecarboxamide
CID 44515341
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;(E)-but-2-enedioic acid
CID 122506491
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoropropanamide;hydrochloride
CID 67045283
trans-(1R,2R)-N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylcyclopropane-1-carboxamide
CID 67045175
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-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid
CID 122506484
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropanecarboxamide;ethanesulfonic acid;hydrate
CID 172744353
N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxyacetamide
CID 71257264
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride
CID 67045272

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride?
The IUPAC name of N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride (CID 67045549) is N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride is Cl.NC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4c4ccccc4)c23)C1.
What is the InChIKey of N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride?
The InChIKey is QBAJTVAHJKVENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O.ClH/c23-17-10-25-21-19(20(17)28-8-4-7-14(24)12-28)18(11-26-21)27-22(29)16-9-15(16)13-5-2-1-3-6-13;/h1-3,5-6,10-11,14-16H,4,7-9,12,24H2,(H,25,26)(H,27,29);1H.
What are the key properties of N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride?
N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride has a molecular weight of 490.83 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylcyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 67045549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).