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

C20H23Cl3N4O5 — CID 162647629

IUPAC2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride
SMILESCc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC2CCNCC2)c(Cl)c1Cl.Cl
InChIInChI=1S/C20H22Cl2N4O5.ClH/c1-10-16(21)17(22)18(25-10)20(30)26-13-3-2-11(19(29)24-9-15(27)28)8-14(13)31-12-4-6-23-7-5-12;/h2-3,8,12,23,25H,4-7,9H2,1H3,(H,24,29)(H,26,30)(H,27,28);1H
InChIKeyHQKHRHQXSMTCBH-UHFFFAOYSA-N
MW505.79 g/mol
LogP3.25
Rot. Bonds7

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

2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride (PubChem CID 162647629) has the molecular formula C20H23Cl3N4O5 and a molecular weight of 505.79 g/mol. Its IUPAC name is 2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride
PubChem CID162647629
Molecular FormulaC20H23Cl3N4O5
Molecular Weight505.79 g/mol
Exact Mass504.07
IUPAC Name2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride
SMILESCc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC2CCNCC2)c(Cl)c1Cl.Cl
InChIInChI=1S/C20H22Cl2N4O5.ClH/c1-10-16(21)17(22)18(25-10)20(30)26-13-3-2-11(19(29)24-9-15(27)28)8-14(13)31-12-4-6-23-7-5-12;/h2-3,8,12,23,25H,4-7,9H2,1H3,(H,24,29)(H,26,30)(H,27,28);1H
InChIKeyHQKHRHQXSMTCBH-UHFFFAOYSA-N
XLogP3.25
TPSA132.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.79
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Related Compounds

3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide
CID 169426006
2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride
CID 162663023
2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 164530097
3,4-dichloro-5-methyl-N-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-1H-pyrrole-2-carboxamide;hydrochloride
CID 172686532
N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 166642581
methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate
CID 164529974
1-(3-chloro-4-piperidin-4-yloxyphenyl)ethanone
CID 20735197
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
3,4-dihydroxy-N-(2-piperidin-4-yloxyethyl)benzamide
CID 107728729
4-hydroxy-3-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 107671970
N-(5-chloro-2-hydroxyphenyl)-4-cyclopentyloxy-3-methoxybenzamide
CID 56581323
3-methoxy-4-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63624894

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride (CID 162647629) is 2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride is Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC2CCNCC2)c(Cl)c1Cl.Cl.
What is the InChIKey of 2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride?
The InChIKey is HQKHRHQXSMTCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O5.ClH/c1-10-16(21)17(22)18(25-10)20(30)26-13-3-2-11(19(29)24-9-15(27)28)8-14(13)31-12-4-6-23-7-5-12;/h2-3,8,12,23,25H,4-7,9H2,1H3,(H,24,29)(H,26,30)(H,27,28);1H.
What are the key properties of 2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride?
2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride has a molecular weight of 505.79 g/mol, XLogP of 3.25, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 162647629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).