N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

C23H29ClFN7O3 — CID 58000561

IUPACN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC[C@H]2c2cccnc2)c1F
InChIInChI=1S/C23H29ClFN7O3/c24-23-27-20(29-30-22(34)17(13-31(35)14-33)11-15-5-1-2-6-15)19(25)21(28-23)32-10-4-8-18(32)16-7-3-9-26-12-16/h3,7,9,12,14-15,17-18,35H,1-2,4-6,8,10-11,13H2,(H,30,34)(H,27,28,29)/t17-,18+/m1/s1
InChIKeyNGDFCBODQFFYJJ-MSOLQXFVSA-N
MW505.98 g/mol
LogP3.49
Rot. Bonds10

About N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000561) has the molecular formula C23H29ClFN7O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000561
Molecular FormulaC23H29ClFN7O3
Molecular Weight505.98 g/mol
Exact Mass505.20
IUPAC NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC[C@H]2c2cccnc2)c1F
InChIInChI=1S/C23H29ClFN7O3/c24-23-27-20(29-30-22(34)17(13-31(35)14-33)11-15-5-1-2-6-15)19(25)21(28-23)32-10-4-8-18(32)16-7-3-9-26-12-16/h3,7,9,12,14-15,17-18,35H,1-2,4-6,8,10-11,13H2,(H,30,34)(H,27,28,29)/t17-,18+/m1/s1
InChIKeyNGDFCBODQFFYJJ-MSOLQXFVSA-N
XLogP3.49
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 58000561) is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC[C@H]2c2cccnc2)c1F.
What is the InChIKey of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is NGDFCBODQFFYJJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H29ClFN7O3/c24-23-27-20(29-30-22(34)17(13-31(35)14-33)11-15-5-1-2-6-15)19(25)21(28-23)32-10-4-8-18(32)16-7-3-9-26-12-16/h3,7,9,12,14-15,17-18,35H,1-2,4-6,8,10-11,13H2,(H,30,34)(H,27,28,29)/t17-,18+/m1/s1.
What are the key properties of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 505.98 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).