[(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid

C21H22F2N4O3 — CID 121316665

IUPAC[(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid
SMILESCn1ncc2cc([C@@H](NC(=O)O)C(=O)Nc3cc(F)c(C(C)(C)C)c(F)c3)ccc21
InChIInChI=1S/C21H22F2N4O3/c1-21(2,3)17-14(22)8-13(9-15(17)23)25-19(28)18(26-20(29)30)11-5-6-16-12(7-11)10-24-27(16)4/h5-10,18,26H,1-4H3,(H,25,28)(H,29,30)/t18-/m1/s1
InChIKeyNSGYQWYKNIKJGI-GOSISDBHSA-N
MW416.43 g/mol
LogP4.10
Rot. Bonds4

About [(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid

[(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid (PubChem CID 121316665) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is [(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid
PubChem CID121316665
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name[(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid
SMILESCn1ncc2cc([C@@H](NC(=O)O)C(=O)Nc3cc(F)c(C(C)(C)C)c(F)c3)ccc21
InChIInChI=1S/C21H22F2N4O3/c1-21(2,3)17-14(22)8-13(9-15(17)23)25-19(28)18(26-20(29)30)11-5-6-16-12(7-11)10-24-27(16)4/h5-10,18,26H,1-4H3,(H,25,28)(H,29,30)/t18-/m1/s1
InChIKeyNSGYQWYKNIKJGI-GOSISDBHSA-N
XLogP4.10
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid?
The IUPAC name of [(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid (CID 121316665) is [(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid is Cn1ncc2cc([C@@H](NC(=O)O)C(=O)Nc3cc(F)c(C(C)(C)C)c(F)c3)ccc21.
What is the InChIKey of [(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid?
The InChIKey is NSGYQWYKNIKJGI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-21(2,3)17-14(22)8-13(9-15(17)23)25-19(28)18(26-20(29)30)11-5-6-16-12(7-11)10-24-27(16)4/h5-10,18,26H,1-4H3,(H,25,28)(H,29,30)/t18-/m1/s1.
What are the key properties of [(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid?
[(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid has a molecular weight of 416.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-tert-butyl-3,5-difluoroanilino)-1-(1-methylindazol-5-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 121316665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).