(3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide

C25H32FN5O4 — CID 88923190

IUPAC(3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide
SMILESCCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N1NCC[C@H]1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C25H32FN5O4/c1-2-3-5-10-20(16-30(18-32)35-17-19-8-6-4-7-9-19)25(34)31-22(13-14-28-31)24(33)29-23-12-11-21(26)15-27-23/h4,6-9,11-12,15,18,20,22,28H,2-3,5,10,13-14,16-17H2,1H3,(H,27,29,33)/t20-,22+/m1/s1
InChIKeyGYJDUCBGHPCIPO-IRLDBZIGSA-N
MW485.56 g/mol
LogP3.05
Rot. Bonds13

About (3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide

(3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide (PubChem CID 88923190) has the molecular formula C25H32FN5O4 and a molecular weight of 485.56 g/mol. Its IUPAC name is (3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide
PubChem CID88923190
Molecular FormulaC25H32FN5O4
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC Name(3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide
SMILESCCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N1NCC[C@H]1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C25H32FN5O4/c1-2-3-5-10-20(16-30(18-32)35-17-19-8-6-4-7-9-19)25(34)31-22(13-14-28-31)24(33)29-23-12-11-21(26)15-27-23/h4,6-9,11-12,15,18,20,22,28H,2-3,5,10,13-14,16-17H2,1H3,(H,27,29,33)/t20-,22+/m1/s1
InChIKeyGYJDUCBGHPCIPO-IRLDBZIGSA-N
XLogP3.05
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(5-fluoro-2-pyridinyl)carbamoyl]-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-1-carboxylic acid
CID 88923317
2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide
CID 77136768
(2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
CID 58763267
(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[(phenylmethoxyamino)methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 11495941
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
[6-[[5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite
CID 90688847
(2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate
CID 22096238
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide
CID 66547740
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-2-pyridinyl)azetidine-2-carboxamide
CID 58763315
2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 21305304
N-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 20752860
N-(3,3-dimethyl-1-oxo-1-pyridin-2-ylbutan-2-yl)-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 22733599

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide (CID 88923190) is (3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide is CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N1NCC[C@H]1C(=O)Nc1ccc(F)cn1.
What is the InChIKey of (3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide?
The InChIKey is GYJDUCBGHPCIPO-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H32FN5O4/c1-2-3-5-10-20(16-30(18-32)35-17-19-8-6-4-7-9-19)25(34)31-22(13-14-28-31)24(33)29-23-12-11-21(26)15-27-23/h4,6-9,11-12,15,18,20,22,28H,2-3,5,10,13-14,16-17H2,1H3,(H,27,29,33)/t20-,22+/m1/s1.
What are the key properties of (3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide?
(3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 3.05, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-fluoro-2-pyridinyl)-2-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 88923190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).