N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide

C24H31F2N5O2 — CID 87094750

IUPACN-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
SMILESCN(C#N)C(=O)[C@H](CC(F)(F)Cc1ccccc1)NC(=O)N1CC2(CCN(C3CC3)CC2)C1
InChIInChI=1S/C24H31F2N5O2/c1-29(17-27)21(32)20(14-24(25,26)13-18-5-3-2-4-6-18)28-22(33)31-15-23(16-31)9-11-30(12-10-23)19-7-8-19/h2-6,19-20H,7-16H2,1H3,(H,28,33)/t20-/m0/s1
InChIKeyMFRSZSUDQOHXAN-FQEVSTJZSA-N
MW459.54 g/mol
LogP2.83
Rot. Bonds7

About N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide

N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 87094750) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
PubChem CID87094750
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
SMILESCN(C#N)C(=O)[C@H](CC(F)(F)Cc1ccccc1)NC(=O)N1CC2(CCN(C3CC3)CC2)C1
InChIInChI=1S/C24H31F2N5O2/c1-29(17-27)21(32)20(14-24(25,26)13-18-5-3-2-4-6-18)28-22(33)31-15-23(16-31)9-11-30(12-10-23)19-7-8-19/h2-6,19-20H,7-16H2,1H3,(H,28,33)/t20-/m0/s1
InChIKeyMFRSZSUDQOHXAN-FQEVSTJZSA-N
XLogP2.83
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide (CID 87094750) is N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is CN(C#N)C(=O)[C@H](CC(F)(F)Cc1ccccc1)NC(=O)N1CC2(CCN(C3CC3)CC2)C1.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?
The InChIKey is MFRSZSUDQOHXAN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31F2N5O2/c1-29(17-27)21(32)20(14-24(25,26)13-18-5-3-2-4-6-18)28-22(33)31-15-23(16-31)9-11-30(12-10-23)19-7-8-19/h2-6,19-20H,7-16H2,1H3,(H,28,33)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide?
N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 87094750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).