N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide

C31H41ClFN5O3 — CID 86636977

IUPACN-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide
SMILESCN(C)C1CN(c2cc(Cl)cc(NNC(=O)[C@H](CC3CCCC3)CN(C=O)OCc3ccccc3)c2F)CC12CC2
InChIInChI=1S/C31H41ClFN5O3/c1-36(2)28-18-37(20-31(28)12-13-31)27-16-25(32)15-26(29(27)33)34-35-30(40)24(14-22-8-6-7-9-22)17-38(21-39)41-19-23-10-4-3-5-11-23/h3-5,10-11,15-16,21-22,24,28,34H,6-9,12-14,17-20H2,1-2H3,(H,35,40)/t24-,28?/m1/s1
InChIKeyZQMHYFGUZORTID-RIBGEGAISA-N
MW586.15 g/mol
LogP5.24
Rot. Bonds13

About N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide

N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide (PubChem CID 86636977) has the molecular formula C31H41ClFN5O3 and a molecular weight of 586.15 g/mol. Its IUPAC name is N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide
PubChem CID86636977
Molecular FormulaC31H41ClFN5O3
Molecular Weight586.15 g/mol
Exact Mass585.29
IUPAC NameN-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide
SMILESCN(C)C1CN(c2cc(Cl)cc(NNC(=O)[C@H](CC3CCCC3)CN(C=O)OCc3ccccc3)c2F)CC12CC2
InChIInChI=1S/C31H41ClFN5O3/c1-36(2)28-18-37(20-31(28)12-13-31)27-16-25(32)15-26(29(27)33)34-35-30(40)24(14-22-8-6-7-9-22)17-38(21-39)41-19-23-10-4-3-5-11-23/h3-5,10-11,15-16,21-22,24,28,34H,6-9,12-14,17-20H2,1-2H3,(H,35,40)/t24-,28?/m1/s1
InChIKeyZQMHYFGUZORTID-RIBGEGAISA-N
XLogP5.24
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide
CID 142704777
N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide
CID 87210206
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
CID 86636953
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
CID 86636951
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-(4-ethylpiperazin-1-yl)-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
CID 86636936
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
CID 87210304
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
CID 87210160
(2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide
CID 143403622
N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
CID 122699037
N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87210359
N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87210062
N-[(2R)-3-[2-[2-chloro-6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000603

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide?
The IUPAC name of N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide (CID 86636977) is N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide is CN(C)C1CN(c2cc(Cl)cc(NNC(=O)[C@H](CC3CCCC3)CN(C=O)OCc3ccccc3)c2F)CC12CC2.
What is the InChIKey of N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide?
The InChIKey is ZQMHYFGUZORTID-RIBGEGAISA-N. The full InChI is InChI=1S/C31H41ClFN5O3/c1-36(2)28-18-37(20-31(28)12-13-31)27-16-25(32)15-26(29(27)33)34-35-30(40)24(14-22-8-6-7-9-22)17-38(21-39)41-19-23-10-4-3-5-11-23/h3-5,10-11,15-16,21-22,24,28,34H,6-9,12-14,17-20H2,1-2H3,(H,35,40)/t24-,28?/m1/s1.
What are the key properties of N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide?
N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide has a molecular weight of 586.15 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[2-[5-chloro-3-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-2-fluorophenyl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 86636977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).