N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide

C22H33F2N5O2 — CID 24996667

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(C1CC1)CC2)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H33F2N5O2/c1-20(23,24)14-17(18(30)27-22(15-25)4-5-22)26-19(31)29-12-8-21(9-13-29)6-10-28(11-7-21)16-2-3-16/h16-17H,2-14H2,1H3,(H,26,31)(H,27,30)/t17-/m0/s1
InChIKeyZJMNNURDJNZLHH-KRWDZBQOSA-N
MW437.54 g/mol
LogP2.62
Rot. Bonds6

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide (PubChem CID 24996667) has the molecular formula C22H33F2N5O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
PubChem CID24996667
Molecular FormulaC22H33F2N5O2
Molecular Weight437.54 g/mol
Exact Mass437.26
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(C1CC1)CC2)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H33F2N5O2/c1-20(23,24)14-17(18(30)27-22(15-25)4-5-22)26-19(31)29-12-8-21(9-13-29)6-10-28(11-7-21)16-2-3-16/h16-17H,2-14H2,1H3,(H,26,31)(H,27,30)/t17-/m0/s1
InChIKeyZJMNNURDJNZLHH-KRWDZBQOSA-N
XLogP2.62
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-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]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide (CID 24996667) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide is CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(C1CC1)CC2)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The InChIKey is ZJMNNURDJNZLHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H33F2N5O2/c1-20(23,24)14-17(18(30)27-22(15-25)4-5-22)26-19(31)29-12-8-21(9-13-29)6-10-28(11-7-21)16-2-3-16/h16-17H,2-14H2,1H3,(H,26,31)(H,27,30)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 24996667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).