chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide

C21H24Cl2N4O3 — CID 169205974

IUPACchlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
SMILESCC(C)(O)Nc1cc(-c2c[nH]c(C(=O)NCCO)c2)c(Cl)cn1.Clc1ccccc1
InChIInChI=1S/C15H19ClN4O3.C6H5Cl/c1-15(2,23)20-13-6-10(11(16)8-19-13)9-5-12(18-7-9)14(22)17-3-4-21;7-6-4-2-1-3-5-6/h5-8,18,21,23H,3-4H2,1-2H3,(H,17,22)(H,19,20);1-5H
InChIKeyOODAWORHOISEPA-UHFFFAOYSA-N
MW451.35 g/mol
LogP3.93
Rot. Bonds6

About chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide

chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide (PubChem CID 169205974) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Namechlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
PubChem CID169205974
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Namechlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
SMILESCC(C)(O)Nc1cc(-c2c[nH]c(C(=O)NCCO)c2)c(Cl)cn1.Clc1ccccc1
InChIInChI=1S/C15H19ClN4O3.C6H5Cl/c1-15(2,23)20-13-6-10(11(16)8-19-13)9-5-12(18-7-9)14(22)17-3-4-21;7-6-4-2-1-3-5-6/h5-8,18,21,23H,3-4H2,1-2H3,(H,17,22)(H,19,20);1-5H
InChIKeyOODAWORHOISEPA-UHFFFAOYSA-N
XLogP3.93
TPSA110.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide (CID 169205974) is chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide is CC(C)(O)Nc1cc(-c2c[nH]c(C(=O)NCCO)c2)c(Cl)cn1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is OODAWORHOISEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O3.C6H5Cl/c1-15(2,23)20-13-6-10(11(16)8-19-13)9-5-12(18-7-9)14(22)17-3-4-21;7-6-4-2-1-3-5-6/h5-8,18,21,23H,3-4H2,1-2H3,(H,17,22)(H,19,20);1-5H.
What are the key properties of chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide?
chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 451.35 g/mol, XLogP of 3.93, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 169205974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).