N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C17H22F2N6O4 — CID 24996349

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)NC(=O)NC2=O)C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H22F2N6O4/c1-15(18,19)8-10(11(26)23-16(9-20)2-3-16)21-14(29)25-6-4-17(5-7-25)12(27)22-13(28)24-17/h10H,2-8H2,1H3,(H,21,29)(H,23,26)(H2,22,24,27,28)/t10-/m0/s1
InChIKeyYIPJQGPWGYSGSC-JTQLQIEISA-N
MW412.40 g/mol
LogP-0.04
Rot. Bonds5

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 24996349) has the molecular formula C17H22F2N6O4 and a molecular weight of 412.40 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID24996349
Molecular FormulaC17H22F2N6O4
Molecular Weight412.40 g/mol
Exact Mass412.17
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)NC(=O)NC2=O)C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H22F2N6O4/c1-15(18,19)8-10(11(26)23-16(9-20)2-3-16)21-14(29)25-6-4-17(5-7-25)12(27)22-13(28)24-17/h10H,2-8H2,1H3,(H,21,29)(H,23,26)(H2,22,24,27,28)/t10-/m0/s1
InChIKeyYIPJQGPWGYSGSC-JTQLQIEISA-N
XLogP-0.04
TPSA143.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 24996349) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)NC(=O)NC2=O)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is YIPJQGPWGYSGSC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22F2N6O4/c1-15(18,19)8-10(11(26)23-16(9-20)2-3-16)21-14(29)25-6-4-17(5-7-25)12(27)22-13(28)24-17/h10H,2-8H2,1H3,(H,21,29)(H,23,26)(H2,22,24,27,28)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 412.40 g/mol, XLogP of -0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 24996349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).