4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide

C24H24ClFN6O3 — CID 11951502

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C24H24ClFN6O3/c1-35-20-14-29-22(16-12-15(25)5-6-18(16)26)31-23(20)30-19-7-9-27-13-17(19)24(34)28-8-3-11-32-10-2-4-21(32)33/h5-7,9,12-14H,2-4,8,10-11H2,1H3,(H,28,34)(H,27,29,30,31)
InChIKeyVPPJFNTZLSAPMJ-UHFFFAOYSA-N
MW498.95 g/mol
LogP3.83
Rot. Bonds9

About 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide (PubChem CID 11951502) has the molecular formula C24H24ClFN6O3 and a molecular weight of 498.95 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
PubChem CID11951502
Molecular FormulaC24H24ClFN6O3
Molecular Weight498.95 g/mol
Exact Mass498.16
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C24H24ClFN6O3/c1-35-20-14-29-22(16-12-15(25)5-6-18(16)26)31-23(20)30-19-7-9-27-13-17(19)24(34)28-8-3-11-32-10-2-4-21(32)33/h5-7,9,12-14H,2-4,8,10-11H2,1H3,(H,28,34)(H,27,29,30,31)
InChIKeyVPPJFNTZLSAPMJ-UHFFFAOYSA-N
XLogP3.83
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide (CID 11951502) is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide is COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCC1=O.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide?
The InChIKey is VPPJFNTZLSAPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O3/c1-35-20-14-29-22(16-12-15(25)5-6-18(16)26)31-23(20)30-19-7-9-27-13-17(19)24(34)28-8-3-11-32-10-2-4-21(32)33/h5-7,9,12-14H,2-4,8,10-11H2,1H3,(H,28,34)(H,27,29,30,31).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide has a molecular weight of 498.95 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 11951502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).