(2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid

C42H46Cl4N8O5 — CID 161458324

IUPAC(2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(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)O)c2)c(Cl)cn1.N[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C21H22Cl2N4O2.C13H14ClN3O2.C8H10ClNO/c1-12(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;1-7(2)17-12-4-9(10(14)6-16-12)8-3-11(13(18)19)15-5-8;9-7-3-1-2-6(4-7)8(10)5-11/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);3-7,15H,1-2H3,(H,16,17)(H,18,19);1-4,8,11H,5,10H2/t19-;;8-/m1.1/s1
InChIKeyWBLPMCBDPZQNFF-ZKFYHNHESA-N
MW884.69 g/mol
LogP9.25
Rot. Bonds13

About (2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid

(2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 161458324) has the molecular formula C42H46Cl4N8O5 and a molecular weight of 884.69 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid
PubChem CID161458324
Molecular FormulaC42H46Cl4N8O5
Molecular Weight884.69 g/mol
Exact Mass882.23
IUPAC Name(2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(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)O)c2)c(Cl)cn1.N[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C21H22Cl2N4O2.C13H14ClN3O2.C8H10ClNO/c1-12(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;1-7(2)17-12-4-9(10(14)6-16-12)8-3-11(13(18)19)15-5-8;9-7-3-1-2-6(4-7)8(10)5-11/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);3-7,15H,1-2H3,(H,16,17)(H,18,19);1-4,8,11H,5,10H2/t19-;;8-/m1.1/s1
InChIKeyWBLPMCBDPZQNFF-ZKFYHNHESA-N
XLogP9.25
TPSA214.30 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.69
LogP ≤ 59.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid (CID 161458324) is (2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid is 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)O)c2)c(Cl)cn1.N[C@H](CO)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is WBLPMCBDPZQNFF-ZKFYHNHESA-N. The full InChI is InChI=1S/C21H22Cl2N4O2.C13H14ClN3O2.C8H10ClNO/c1-12(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;1-7(2)17-12-4-9(10(14)6-16-12)8-3-11(13(18)19)15-5-8;9-7-3-1-2-6(4-7)8(10)5-11/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);3-7,15H,1-2H3,(H,16,17)(H,18,19);1-4,8,11H,5,10H2/t19-;;8-/m1.1/s1.
What are the key properties of (2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid?
(2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 884.69 g/mol, XLogP of 9.25, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-chlorophenyl)ethanol;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 161458324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).