N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide

C22H27FN4O3 — CID 69113789

IUPACN-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide
SMILESCC(C)Cn1ncc2cc(Oc3ccc(F)cc3)c(C(=O)N[C@H](CO)CCN)cc21
InChIInChI=1S/C22H27FN4O3/c1-14(2)12-27-20-10-19(22(29)26-17(13-28)7-8-24)21(9-15(20)11-25-27)30-18-5-3-16(23)4-6-18/h3-6,9-11,14,17,28H,7-8,12-13,24H2,1-2H3,(H,26,29)/t17-/m0/s1
InChIKeyPOTDDRLJRFLNJA-KRWDZBQOSA-N
MW414.48 g/mol
LogP3.06
Rot. Bonds9

About N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide

N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide (PubChem CID 69113789) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide
PubChem CID69113789
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC NameN-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide
SMILESCC(C)Cn1ncc2cc(Oc3ccc(F)cc3)c(C(=O)N[C@H](CO)CCN)cc21
InChIInChI=1S/C22H27FN4O3/c1-14(2)12-27-20-10-19(22(29)26-17(13-28)7-8-24)21(9-15(20)11-25-27)30-18-5-3-16(23)4-6-18/h3-6,9-11,14,17,28H,7-8,12-13,24H2,1-2H3,(H,26,29)/t17-/m0/s1
InChIKeyPOTDDRLJRFLNJA-KRWDZBQOSA-N
XLogP3.06
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-[[[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]methyl]butanoic acid
CID 174498817
5-(2,4-difluorophenoxy)-N-[(2S)-1-hydroxy-4-(propan-2-ylamino)butan-2-yl]-1-(2-methylpropyl)indazole-6-carboxamide
CID 67411669
5-(4-fluorophenoxy)-1-(2-methylpropyl)-N-(2-pyrrolidin-1-ylethyl)indazole-6-carboxamide
CID 57484107
4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one
CID 153051794
5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxylic acid
CID 57418763
[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-(2-pyrrolidin-1-ylethyl)carbamate
CID 69113885
2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid
CID 69328939
[2-[1-(2-methylpropyl)indazol-5-yl]oxyphenyl]methanamine
CID 71027778
N-[(2S)-1-amino-4-(dimethylamino)-1-oxobutan-2-yl]-1-tert-butyl-5-(2,4-difluorophenoxy)indazole-6-carboxamide
CID 156596422
5-(2-ethylphenoxy)-1-(2-methylpropyl)indazole
CID 71027760
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 110004266
2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 120533493

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide?
The IUPAC name of N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide (CID 69113789) is N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide is CC(C)Cn1ncc2cc(Oc3ccc(F)cc3)c(C(=O)N[C@H](CO)CCN)cc21.
What is the InChIKey of N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide?
The InChIKey is POTDDRLJRFLNJA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-14(2)12-27-20-10-19(22(29)26-17(13-28)7-8-24)21(9-15(20)11-25-27)30-18-5-3-16(23)4-6-18/h3-6,9-11,14,17,28H,7-8,12-13,24H2,1-2H3,(H,26,29)/t17-/m0/s1.
What are the key properties of N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide?
N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-1-hydroxybutan-2-yl]-5-(4-fluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide is sourced from PubChem (CID 69113789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).