4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C25H24ClFN4O3 — CID 118046160

IUPAC4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCN1CC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O
InChIInChI=1S/C25H24ClFN4O3/c1-31-12-17(10-23(31)33)16-8-20(24(28)29-11-16)14-5-6-19(21(27)9-14)25(34)30-22(13-32)15-3-2-4-18(26)7-15/h2-9,11,17,22,32H,10,12-13H2,1H3,(H2,28,29)(H,30,34)/t17?,22-/m1/s1
InChIKeyULFXLAIDIKUMBB-IVAFLUGOSA-N
MW482.94 g/mol
LogP3.53
Rot. Bonds6

About 4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118046160) has the molecular formula C25H24ClFN4O3 and a molecular weight of 482.94 g/mol. Its IUPAC name is 4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118046160
Molecular FormulaC25H24ClFN4O3
Molecular Weight482.94 g/mol
Exact Mass482.15
IUPAC Name4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCN1CC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O
InChIInChI=1S/C25H24ClFN4O3/c1-31-12-17(10-23(31)33)16-8-20(24(28)29-11-16)14-5-6-19(21(27)9-14)25(34)30-22(13-32)15-3-2-4-18(26)7-15/h2-9,11,17,22,32H,10,12-13H2,1H3,(H2,28,29)(H,30,34)/t17?,22-/m1/s1
InChIKeyULFXLAIDIKUMBB-IVAFLUGOSA-N
XLogP3.53
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118046160) is 4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is CN1CC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O.
What is the InChIKey of 4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is ULFXLAIDIKUMBB-IVAFLUGOSA-N. The full InChI is InChI=1S/C25H24ClFN4O3/c1-31-12-17(10-23(31)33)16-8-20(24(28)29-11-16)14-5-6-19(21(27)9-14)25(34)30-22(13-32)15-3-2-4-18(26)7-15/h2-9,11,17,22,32H,10,12-13H2,1H3,(H2,28,29)(H,30,34)/t17?,22-/m1/s1.
What are the key properties of 4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 482.94 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118046160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).