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

C20H31FN6O3 — CID 143803878

IUPACN-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N2CC[C@@H](C)C2)n1
InChIInChI=1S/C20H31FN6O3/c1-13-7-8-26(10-13)19-17(21)18(22-14(2)23-19)24-25-20(29)16(11-27(30)12-28)9-15-5-3-4-6-15/h12-13,15-16,30H,3-11H2,1-2H3,(H,25,29)(H,22,23,24)/t13-,16?/m1/s1
InChIKeyRQKFPKMORYFFEJ-JBZHPUCOSA-N
MW422.51 g/mol
LogP2.26
Rot. Bonds9

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

N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 143803878) has the molecular formula C20H31FN6O3 and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID143803878
Molecular FormulaC20H31FN6O3
Molecular Weight422.51 g/mol
Exact Mass422.24
IUPAC NameN-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N2CC[C@@H](C)C2)n1
InChIInChI=1S/C20H31FN6O3/c1-13-7-8-26(10-13)19-17(21)18(22-14(2)23-19)24-25-20(29)16(11-27(30)12-28)9-15-5-3-4-6-15/h12-13,15-16,30H,3-11H2,1-2H3,(H,25,29)(H,22,23,24)/t13-,16?/m1/s1
InChIKeyRQKFPKMORYFFEJ-JBZHPUCOSA-N
XLogP2.26
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 143803878) is N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is Cc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N2CC[C@@H](C)C2)n1.
What is the InChIKey of N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is RQKFPKMORYFFEJ-JBZHPUCOSA-N. The full InChI is InChI=1S/C20H31FN6O3/c1-13-7-8-26(10-13)19-17(21)18(22-14(2)23-19)24-25-20(29)16(11-27(30)12-28)9-15-5-3-4-6-15/h12-13,15-16,30H,3-11H2,1-2H3,(H,25,29)(H,22,23,24)/t13-,16?/m1/s1.
What are the key properties of N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 422.51 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 143803878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).