N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

C23H37ClFN7O3 — CID 58000703

IUPACN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F
InChIInChI=1S/C23H37ClFN7O3/c1-3-10-30(2)14-18-9-6-11-32(18)21-19(25)20(26-23(24)27-21)28-29-22(34)17(13-31(35)15-33)12-16-7-4-5-8-16/h15-18,35H,3-14H2,1-2H3,(H,29,34)(H,26,27,28)/t17-,18+/m1/s1
InChIKeyOTFLSVMWOYWVFJ-MSOLQXFVSA-N
MW514.05 g/mol
LogP3.07
Rot. Bonds13

About N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000703) has the molecular formula C23H37ClFN7O3 and a molecular weight of 514.05 g/mol. Its IUPAC name is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-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-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000703
Molecular FormulaC23H37ClFN7O3
Molecular Weight514.05 g/mol
Exact Mass513.26
IUPAC NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F
InChIInChI=1S/C23H37ClFN7O3/c1-3-10-30(2)14-18-9-6-11-32(18)21-19(25)20(26-23(24)27-21)28-29-22(34)17(13-31(35)15-33)12-16-7-4-5-8-16/h15-18,35H,3-14H2,1-2H3,(H,29,34)(H,26,27,28)/t17-,18+/m1/s1
InChIKeyOTFLSVMWOYWVFJ-MSOLQXFVSA-N
XLogP3.07
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 53.07
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-[[methyl(propyl)amino]methyl]pyrrolidin-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-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 58000703) is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-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-[[methyl(propyl)amino]methyl]pyrrolidin-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-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is CCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F.
What is the InChIKey of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is OTFLSVMWOYWVFJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H37ClFN7O3/c1-3-10-30(2)14-18-9-6-11-32(18)21-19(25)20(26-23(24)27-21)28-29-22(34)17(13-31(35)15-33)12-16-7-4-5-8-16/h15-18,35H,3-14H2,1-2H3,(H,29,34)(H,26,27,28)/t17-,18+/m1/s1.
What are the key properties of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 514.05 g/mol, XLogP of 3.07, 13 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-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).