N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide

C21H17ClF3N7O3 — CID 137137693

IUPACN-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide
SMILESCOCC(C)Nc1cccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4c(C#N)c(Cl)ccc4n32)n1
InChIInChI=1S/C21H17ClF3N7O3/c1-10(9-35-2)27-15-5-3-4-13(28-15)17(33)31-20(21(23,24)25)18(34)30-19-29-16-11(8-26)12(22)6-7-14(16)32(19)20/h3-7,10H,9H2,1-2H3,(H,27,28)(H,31,33)(H,29,30,34)
InChIKeyIXCPTNKJNRHORP-UHFFFAOYSA-N
MW507.86 g/mol
LogP3.00
Rot. Bonds6

About N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide

N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide (PubChem CID 137137693) has the molecular formula C21H17ClF3N7O3 and a molecular weight of 507.86 g/mol. Its IUPAC name is N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide
PubChem CID137137693
Molecular FormulaC21H17ClF3N7O3
Molecular Weight507.86 g/mol
Exact Mass507.10
IUPAC NameN-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide
SMILESCOCC(C)Nc1cccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4c(C#N)c(Cl)ccc4n32)n1
InChIInChI=1S/C21H17ClF3N7O3/c1-10(9-35-2)27-15-5-3-4-13(28-15)17(33)31-20(21(23,24)25)18(34)30-19-29-16-11(8-26)12(22)6-7-14(16)32(19)20/h3-7,10H,9H2,1-2H3,(H,27,28)(H,31,33)(H,29,30,34)
InChIKeyIXCPTNKJNRHORP-UHFFFAOYSA-N
XLogP3.00
TPSA133.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.86
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide?
The IUPAC name of N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide (CID 137137693) is N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide?
The canonical SMILES for N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide is COCC(C)Nc1cccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4c(C#N)c(Cl)ccc4n32)n1.
What is the InChIKey of N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide?
The InChIKey is IXCPTNKJNRHORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N7O3/c1-10(9-35-2)27-15-5-3-4-13(28-15)17(33)31-20(21(23,24)25)18(34)30-19-29-16-11(8-26)12(22)6-7-14(16)32(19)20/h3-7,10H,9H2,1-2H3,(H,27,28)(H,31,33)(H,29,30,34).
What are the key properties of N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide?
N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide has a molecular weight of 507.86 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(1-methoxypropan-2-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 137137693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).