sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide

C48H51Cl2F2N10NaO11 — CID 158235219

IUPACsodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)CO)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)CO)ccc21.[Na+].[OH-]
InChIInChI=1S/2C24H25ClFN5O5.Na.H2O/c2*1-13(2)30(10-20(34)28-9-15-4-3-5-17(25)22(15)26)21(35)11-31-18-7-6-14(19(33)12-32)8-16(18)23(29-31)24(27)36;;/h2*3-8,13,32H,9-12H2,1-2H3,(H2,27,36)(H,28,34);;1H2/q;;+1;/p-1
InChIKeyGEWNKXQOXICONJ-UHFFFAOYSA-M
MW1075.89 g/mol
LogP0.14
Rot. Bonds20

About sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide

sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide (PubChem CID 158235219) has the molecular formula C48H51Cl2F2N10NaO11 and a molecular weight of 1075.89 g/mol. Its IUPAC name is sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide.

Molecular Properties

Compound Namesodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide
PubChem CID158235219
Molecular FormulaC48H51Cl2F2N10NaO11
Molecular Weight1075.89 g/mol
Exact Mass1074.30
IUPAC Namesodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)CO)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)CO)ccc21.[Na+].[OH-]
InChIInChI=1S/2C24H25ClFN5O5.Na.H2O/c2*1-13(2)30(10-20(34)28-9-15-4-3-5-17(25)22(15)26)21(35)11-31-18-7-6-14(19(33)12-32)8-16(18)23(29-31)24(27)36;;/h2*3-8,13,32H,9-12H2,1-2H3,(H2,27,36)(H,28,34);;1H2/q;;+1;/p-1
InChIKeyGEWNKXQOXICONJ-UHFFFAOYSA-M
XLogP0.14
TPSA325.24 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.89
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide?
The IUPAC name of sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide (CID 158235219) is sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide.
What is the SMILES notation for sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide?
The canonical SMILES for sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)CO)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)CO)ccc21.[Na+].[OH-].
What is the InChIKey of sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide?
The InChIKey is GEWNKXQOXICONJ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C24H25ClFN5O5.Na.H2O/c2*1-13(2)30(10-20(34)28-9-15-4-3-5-17(25)22(15)26)21(35)11-31-18-7-6-14(19(33)12-32)8-16(18)23(29-31)24(27)36;;/h2*3-8,13,32H,9-12H2,1-2H3,(H2,27,36)(H,28,34);;1H2/q;;+1;/p-1.
What are the key properties of sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide?
sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide has a molecular weight of 1075.89 g/mol, XLogP of 0.14, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(2-hydroxyacetyl)indazole-3-carboxamide);hydroxide is sourced from PubChem (CID 158235219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).