1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide

C26H25ClFN7O4 — CID 130300164

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(Oc3cncnc3)ccc21
InChIInChI=1S/C26H25ClFN7O4/c1-15(2)34(12-22(36)32-9-16-4-3-5-20(27)24(16)28)23(37)13-35-21-7-6-17(39-18-10-30-14-31-11-18)8-19(21)25(33-35)26(29)38/h3-8,10-11,14-15H,9,12-13H2,1-2H3,(H2,29,38)(H,32,36)
InChIKeyYEXXFWUNKYELJF-UHFFFAOYSA-N
MW553.98 g/mol
LogP3.06
Rot. Bonds10

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide (PubChem CID 130300164) has the molecular formula C26H25ClFN7O4 and a molecular weight of 553.98 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide
PubChem CID130300164
Molecular FormulaC26H25ClFN7O4
Molecular Weight553.98 g/mol
Exact Mass553.16
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(Oc3cncnc3)ccc21
InChIInChI=1S/C26H25ClFN7O4/c1-15(2)34(12-22(36)32-9-16-4-3-5-20(27)24(16)28)23(37)13-35-21-7-6-17(39-18-10-30-14-31-11-18)8-19(21)25(33-35)26(29)38/h3-8,10-11,14-15H,9,12-13H2,1-2H3,(H2,29,38)(H,32,36)
InChIKeyYEXXFWUNKYELJF-UHFFFAOYSA-N
XLogP3.06
TPSA145.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.98
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide (CID 130300164) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(Oc3cncnc3)ccc21.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide?
The InChIKey is YEXXFWUNKYELJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN7O4/c1-15(2)34(12-22(36)32-9-16-4-3-5-20(27)24(16)28)23(37)13-35-21-7-6-17(39-18-10-30-14-31-11-18)8-19(21)25(33-35)26(29)38/h3-8,10-11,14-15H,9,12-13H2,1-2H3,(H2,29,38)(H,32,36).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide has a molecular weight of 553.98 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-yloxyindazole-3-carboxamide is sourced from PubChem (CID 130300164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).