2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide

C21H24ClN5O3 — CID 140757791

IUPAC2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide
SMILESCC[C@H](CO)Nc1cc(-n2cc(C(N)=O)nc2[C@@H](CO)c2cccc(Cl)c2)ccn1
InChIInChI=1S/C21H24ClN5O3/c1-2-15(11-28)25-19-9-16(6-7-24-19)27-10-18(20(23)30)26-21(27)17(12-29)13-4-3-5-14(22)8-13/h3-10,15,17,28-29H,2,11-12H2,1H3,(H2,23,30)(H,24,25)/t15-,17+/m1/s1
InChIKeyZVXNCBZEQLNQPT-WBVHZDCISA-N
MW429.91 g/mol
LogP2.33
Rot. Bonds9

About 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide (PubChem CID 140757791) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide
PubChem CID140757791
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide
SMILESCC[C@H](CO)Nc1cc(-n2cc(C(N)=O)nc2[C@@H](CO)c2cccc(Cl)c2)ccn1
InChIInChI=1S/C21H24ClN5O3/c1-2-15(11-28)25-19-9-16(6-7-24-19)27-10-18(20(23)30)26-21(27)17(12-29)13-4-3-5-14(22)8-13/h3-10,15,17,28-29H,2,11-12H2,1H3,(H2,23,30)(H,24,25)/t15-,17+/m1/s1
InChIKeyZVXNCBZEQLNQPT-WBVHZDCISA-N
XLogP2.33
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide?
The IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide (CID 140757791) is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide is CC[C@H](CO)Nc1cc(-n2cc(C(N)=O)nc2[C@@H](CO)c2cccc(Cl)c2)ccn1.
What is the InChIKey of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide?
The InChIKey is ZVXNCBZEQLNQPT-WBVHZDCISA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-2-15(11-28)25-19-9-16(6-7-24-19)27-10-18(20(23)30)26-21(27)17(12-29)13-4-3-5-14(22)8-13/h3-10,15,17,28-29H,2,11-12H2,1H3,(H2,23,30)(H,24,25)/t15-,17+/m1/s1.
What are the key properties of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide?
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide has a molecular weight of 429.91 g/mol, XLogP of 2.33, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide is sourced from PubChem (CID 140757791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).