Bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride

C₄₃H₅₀Cl₆N₈O₄ — CID 157086139

About Bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride

Bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride (PubChem CID 157086139) has the molecular formula C₄₃H₅₀Cl₆N₈O₄ and a molecular weight of 955.64 g/mol. Its IUPAC name is bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride.

Molecular Properties

• Compound Name: Bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride
• PubChem CID: 157086139
• Molecular Formula: C₄₃H₅₀Cl₆N₈O₄
• Molecular Weight: 955.64 g/mol
• Exact Mass: 952.21
• IUPAC Name: bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride
• SMILES: C.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.Cl.Cl
• InChI: InChI=1S/2C21H22Cl2N4O2.CH4.2ClH/c2*1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13;;;/h2*3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);1H4;2*1H/t2*19-;;;/m11.../s1
• InChIKey: TUGOOHKBTQZXQY-LPTFYZQUSA-N
• XLogP: 10.81
• TPSA: 180.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.64
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride?

The IUPAC name of Bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride (CID 157086139) is bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride.

What is the SMILES notation for Bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride?

The canonical SMILES for Bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride is C.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.Cl.Cl.

What is the InChIKey of Bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride?

The InChIKey is TUGOOHKBTQZXQY-LPTFYZQUSA-N. The full InChI is InChI=1S/2C21H22Cl2N4O2.CH4.2ClH/c2*1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13;;;/h2*3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);1H4;2*1H/t2*19-;;;/m11.../s1.

What are the key properties of Bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride?

Bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride has a molecular weight of 955.64 g/mol, XLogP of 10.81, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride is sourced from PubChem (CID 157086139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157086139 — identifiers, structure, computed properties (public domain)

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