(2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

C21H19Cl2N3O3 — CID 155263222

IUPAC(2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCn1ncc2cc(Cl)ccc21)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H19Cl2N3O3/c1-12(6-7-26-17-4-2-14(22)8-13(17)11-24-26)25-21(28)20-10-18(27)16-9-15(23)3-5-19(16)29-20/h2-5,8-9,11,18,20,27H,1,6-7,10H2,(H,25,28)/t18-,20-/m1/s1
InChIKeyDLPPBASVUQIGDI-UYAOXDASSA-N
MW432.31 g/mol
LogP4.25
Rot. Bonds5

About (2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155263222) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is (2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155263222
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name(2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCn1ncc2cc(Cl)ccc21)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H19Cl2N3O3/c1-12(6-7-26-17-4-2-14(22)8-13(17)11-24-26)25-21(28)20-10-18(27)16-9-15(23)3-5-19(16)29-20/h2-5,8-9,11,18,20,27H,1,6-7,10H2,(H,25,28)/t18-,20-/m1/s1
InChIKeyDLPPBASVUQIGDI-UYAOXDASSA-N
XLogP4.25
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (CID 155263222) is (2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is C=C(CCn1ncc2cc(Cl)ccc21)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is DLPPBASVUQIGDI-UYAOXDASSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-12(6-7-26-17-4-2-14(22)8-13(17)11-24-26)25-21(28)20-10-18(27)16-9-15(23)3-5-19(16)29-20/h2-5,8-9,11,18,20,27H,1,6-7,10H2,(H,25,28)/t18-,20-/m1/s1.
What are the key properties of (2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 432.31 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155263222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).