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

IUPACbis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride
SMILESC.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
InChIInChI=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
InChIKeyTUGOOHKBTQZXQY-LPTFYZQUSA-N
MW955.64 g/mol
LogP10.81
Rot. Bonds14

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 Namebis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride
PubChem CID157086139
Molecular FormulaC43H50Cl6N8O4
Molecular Weight955.64 g/mol
Exact Mass952.21
IUPAC Namebis(N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide);methane;dihydrochloride
SMILESC.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
InChIInChI=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
InChIKeyTUGOOHKBTQZXQY-LPTFYZQUSA-N
XLogP10.81
TPSA180.08 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.64
LogP ≤ 510.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

Ulixertinib
CID 11719003
Pyrimidylpyrrole, 11b
CID 44481495
4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 11634725
4-{2-[(2-Chlorophenyl)amino]-5-Methylpyrimidin-4-Yl}-N-[(1s)-2-Hydroxy-1-Phenylethyl]-1h-Pyrrole-2-Carboxamide
CID 44481490
Pyrimidylpyrrole, 11g
CID 44481764
Pyrimidylpyrrole, 11i
CID 44481765
Pyrimidylpyrrole, 10c
CID 44482038
Pyrimidylpyrrole, 11a
CID 44482039
Pyrimidylpyrrole, 11c
CID 44482040
Pyrimidylpyrrole, 11d
CID 44482041
Pyrimidylpyrrole, 11f
CID 44482303
Pyrimidylpyrrole, 11h
CID 44482304

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).