N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide

C21H29FN4O4 — CID 159450616

IUPACN-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
SMILESCN1CC[C@@H](C(=O)Cc2ccncc2F)N1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIInChI=1S/C21H29FN4O4/c1-24-9-7-19(20(28)11-16-6-8-23-12-18(16)22)26(24)21(29)17(13-25(30)14-27)10-15-4-2-3-5-15/h6,8,12,14-15,17,19,30H,2-5,7,9-11,13H2,1H3/t17-,19+/m1/s1
InChIKeyLTIBPOZNIJZFJG-MJGOQNOKSA-N
MW420.49 g/mol
LogP1.82
Rot. Bonds9

About N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 159450616) has the molecular formula C21H29FN4O4 and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID159450616
Molecular FormulaC21H29FN4O4
Molecular Weight420.49 g/mol
Exact Mass420.22
IUPAC NameN-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
SMILESCN1CC[C@@H](C(=O)Cc2ccncc2F)N1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIInChI=1S/C21H29FN4O4/c1-24-9-7-19(20(28)11-16-6-8-23-12-18(16)22)26(24)21(29)17(13-25(30)14-27)10-15-4-2-3-5-15/h6,8,12,14-15,17,19,30H,2-5,7,9-11,13H2,1H3/t17-,19+/m1/s1
InChIKeyLTIBPOZNIJZFJG-MJGOQNOKSA-N
XLogP1.82
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide (CID 159450616) is N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide is CN1CC[C@@H](C(=O)Cc2ccncc2F)N1C(=O)[C@H](CC1CCCC1)CN(O)C=O.
What is the InChIKey of N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is LTIBPOZNIJZFJG-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H29FN4O4/c1-24-9-7-19(20(28)11-16-6-8-23-12-18(16)22)26(24)21(29)17(13-25(30)14-27)10-15-4-2-3-5-15/h6,8,12,14-15,17,19,30H,2-5,7,9-11,13H2,1H3/t17-,19+/m1/s1.
What are the key properties of N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 420.49 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-fluoro-4-pyridinyl)acetyl]-2-methylpyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 159450616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).