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

C22H33ClFN7O3 — CID 58000601

IUPACN-[(2R)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCC1(N2CCCC2)CN(c2nc(Cl)nc(NNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)C1
InChIInChI=1S/C22H33ClFN7O3/c1-22(30-8-4-5-9-30)12-29(13-22)19-17(24)18(25-21(23)26-19)27-28-20(33)16(11-31(34)14-32)10-15-6-2-3-7-15/h14-16,34H,2-13H2,1H3,(H,28,33)(H,25,26,27)/t16-/m1/s1
InChIKeyREQSDRRVJBYGQP-MRXNPFEDSA-N
MW498.00 g/mol
LogP2.43
Rot. Bonds10

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

N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000601) has the molecular formula C22H33ClFN7O3 and a molecular weight of 498.00 g/mol. Its IUPAC name is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000601
Molecular FormulaC22H33ClFN7O3
Molecular Weight498.00 g/mol
Exact Mass497.23
IUPAC NameN-[(2R)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCC1(N2CCCC2)CN(c2nc(Cl)nc(NNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)C1
InChIInChI=1S/C22H33ClFN7O3/c1-22(30-8-4-5-9-30)12-29(13-22)19-17(24)18(25-21(23)26-19)27-28-20(33)16(11-31(34)14-32)10-15-6-2-3-7-15/h14-16,34H,2-13H2,1H3,(H,28,33)(H,25,26,27)/t16-/m1/s1
InChIKeyREQSDRRVJBYGQP-MRXNPFEDSA-N
XLogP2.43
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 52.43
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-(3-methyl-3-pyrrolidin-1-ylazetidin-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-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 58000601) is N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-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-(3-methyl-3-pyrrolidin-1-ylazetidin-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-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is CC1(N2CCCC2)CN(c2nc(Cl)nc(NNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)C1.
What is the InChIKey of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is REQSDRRVJBYGQP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H33ClFN7O3/c1-22(30-8-4-5-9-30)12-29(13-22)19-17(24)18(25-21(23)26-19)27-28-20(33)16(11-31(34)14-32)10-15-6-2-3-7-15/h14-16,34H,2-13H2,1H3,(H,28,33)(H,25,26,27)/t16-/m1/s1.
What are the key properties of N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 498.00 g/mol, XLogP of 2.43, 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-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).