N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide

C21H36F2N4O2 — CID 70308540

IUPACN-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCCCC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)CC1)C(=O)NC1(N)CC1
InChIInChI=1S/C21H36F2N4O2/c1-2-6-20(22,23)15-16(17(28)26-21(24)9-10-21)25-18(29)27-13-11-19(12-14-27)7-4-3-5-8-19/h16H,2-15,24H2,1H3,(H,25,29)(H,26,28)/t16-/m0/s1
InChIKeyHGHTUJOXWNGCOY-INIZCTEOSA-N
MW414.54 g/mol
LogP3.50
Rot. Bonds7

About N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide

N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide (PubChem CID 70308540) has the molecular formula C21H36F2N4O2 and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide
PubChem CID70308540
Molecular FormulaC21H36F2N4O2
Molecular Weight414.54 g/mol
Exact Mass414.28
IUPAC NameN-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCCCC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)CC1)C(=O)NC1(N)CC1
InChIInChI=1S/C21H36F2N4O2/c1-2-6-20(22,23)15-16(17(28)26-21(24)9-10-21)25-18(29)27-13-11-19(12-14-27)7-4-3-5-8-19/h16H,2-15,24H2,1H3,(H,25,29)(H,26,28)/t16-/m0/s1
InChIKeyHGHTUJOXWNGCOY-INIZCTEOSA-N
XLogP3.50
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide (CID 70308540) is N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide is CCCC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)CC1)C(=O)NC1(N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide?
The InChIKey is HGHTUJOXWNGCOY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H36F2N4O2/c1-2-6-20(22,23)15-16(17(28)26-21(24)9-10-21)25-18(29)27-13-11-19(12-14-27)7-4-3-5-8-19/h16H,2-15,24H2,1H3,(H,25,29)(H,26,28)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide?
N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide has a molecular weight of 414.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 70308540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).