N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide

C16H21F2N3O2 — CID 24996988

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)C1CC12CCC2)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H21F2N3O2/c1-14(17,18)8-11(13(23)21-16(9-19)5-6-16)20-12(22)10-7-15(10)3-2-4-15/h10-11H,2-8H2,1H3,(H,20,22)(H,21,23)/t10?,11-/m0/s1
InChIKeyCEWTYVIDGDWSAK-DTIOYNMSSA-N
MW325.36 g/mol
LogP1.88
Rot. Bonds6

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide (PubChem CID 24996988) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide
PubChem CID24996988
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)C1CC12CCC2)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H21F2N3O2/c1-14(17,18)8-11(13(23)21-16(9-19)5-6-16)20-12(22)10-7-15(10)3-2-4-15/h10-11H,2-8H2,1H3,(H,20,22)(H,21,23)/t10?,11-/m0/s1
InChIKeyCEWTYVIDGDWSAK-DTIOYNMSSA-N
XLogP1.88
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]spiro[2.3]hexane-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide (CID 24996988) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide is CC(F)(F)C[C@H](NC(=O)C1CC12CCC2)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide?
The InChIKey is CEWTYVIDGDWSAK-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c1-14(17,18)8-11(13(23)21-16(9-19)5-6-16)20-12(22)10-7-15(10)3-2-4-15/h10-11H,2-8H2,1H3,(H,20,22)(H,21,23)/t10?,11-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2.3]hexane-2-carboxamide has a molecular weight of 325.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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]spiro[2.3]hexane-2-carboxamide is sourced from PubChem (CID 24996988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).