2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate

C22H31FN4O4 — CID 11487339

IUPAC2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1n[nH]c2cccc(F)c12
InChIInChI=1S/C22H31FN4O4/c1-6-7-10-16(24-22(30)31-19(12(2)3)13(4)5)18(28)21(29)25-20-17-14(23)9-8-11-15(17)26-27-20/h8-9,11-13,16,19H,6-7,10H2,1-5H3,(H,24,30)(H2,25,26,27,29)/t16-/m0/s1
InChIKeyQOQQQBGTNLEWNP-INIZCTEOSA-N
MW434.51 g/mol
LogP4.18
Rot. Bonds10

About 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate

2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (PubChem CID 11487339) has the molecular formula C22H31FN4O4 and a molecular weight of 434.51 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
PubChem CID11487339
Molecular FormulaC22H31FN4O4
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Name2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1n[nH]c2cccc(F)c12
InChIInChI=1S/C22H31FN4O4/c1-6-7-10-16(24-22(30)31-19(12(2)3)13(4)5)18(28)21(29)25-20-17-14(23)9-8-11-15(17)26-27-20/h8-9,11-13,16,19H,6-7,10H2,1-5H3,(H,24,30)(H2,25,26,27,29)/t16-/m0/s1
InChIKeyQOQQQBGTNLEWNP-INIZCTEOSA-N
XLogP4.18
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (CID 11487339) is 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1n[nH]c2cccc(F)c12.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The InChIKey is QOQQQBGTNLEWNP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31FN4O4/c1-6-7-10-16(24-22(30)31-19(12(2)3)13(4)5)18(28)21(29)25-20-17-14(23)9-8-11-15(17)26-27-20/h8-9,11-13,16,19H,6-7,10H2,1-5H3,(H,24,30)(H2,25,26,27,29)/t16-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate has a molecular weight of 434.51 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-fluoro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is sourced from PubChem (CID 11487339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).