2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride

C19H21Br2ClN4O5 — CID 162663023

IUPAC2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)c(OC2CCNCC2)c1
InChIInChI=1S/C19H20Br2N4O5.ClH/c20-12-8-14(24-17(12)21)19(29)25-13-2-1-10(18(28)23-9-16(26)27)7-15(13)30-11-3-5-22-6-4-11;/h1-2,7-8,11,22,24H,3-6,9H2,(H,23,28)(H,25,29)(H,26,27);1H
InChIKeySTHWKZQAPBGVQG-UHFFFAOYSA-N
MW580.66 g/mol
LogP3.16
Rot. Bonds7

About 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride

2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride (PubChem CID 162663023) has the molecular formula C19H21Br2ClN4O5 and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride
PubChem CID162663023
Molecular FormulaC19H21Br2ClN4O5
Molecular Weight580.66 g/mol
Exact Mass577.96
IUPAC Name2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)c(OC2CCNCC2)c1
InChIInChI=1S/C19H20Br2N4O5.ClH/c20-12-8-14(24-17(12)21)19(29)25-13-2-1-10(18(28)23-9-16(26)27)7-15(13)30-11-3-5-22-6-4-11;/h1-2,7-8,11,22,24H,3-6,9H2,(H,23,28)(H,25,29)(H,26,27);1H
InChIKeySTHWKZQAPBGVQG-UHFFFAOYSA-N
XLogP3.16
TPSA132.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride with MolForge

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Related Compounds

2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride
CID 162647629
4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 58748196
3-bromo-4-fluoro-N-(2-piperidin-4-yloxyethyl)benzamide
CID 107956118
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
4-bromo-3-chloro-N-(piperidin-4-ylmethyl)benzamide
CID 81295068
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
2-[[4-(cyclopropylmethoxy)benzoyl]amino]acetic acid
CID 66812671
3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide
CID 169426006
N-(4-bromo-2-ethoxyphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119812500
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
2-[[4-(3-cyclobutylpropanoylamino)benzoyl]amino]acetic acid
CID 120522605
N-(piperidin-4-ylmethyl)-1H-indole-5-carboxamide
CID 63747736

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride (CID 162663023) is 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride is Cl.O=C(O)CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)c(OC2CCNCC2)c1.
What is the InChIKey of 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride?
The InChIKey is STHWKZQAPBGVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2N4O5.ClH/c20-12-8-14(24-17(12)21)19(29)25-13-2-1-10(18(28)23-9-16(26)27)7-15(13)30-11-3-5-22-6-4-11;/h1-2,7-8,11,22,24H,3-6,9H2,(H,23,28)(H,25,29)(H,26,27);1H.
What are the key properties of 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride?
2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride has a molecular weight of 580.66 g/mol, XLogP of 3.16, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 162663023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).