N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide

C28H32FN5O2 — CID 52936623

IUPACN-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
SMILESCNc1cc(F)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIInChI=1S/C28H32FN5O2/c1-30-23-14-20(13-22(29)16-23)21-15-26(28(36)31-17-21)32-27(35)19-6-8-24(9-7-19)34-12-4-5-25(34)18-33-10-2-3-11-33/h6-9,13-17,25,30H,2-5,10-12,18H2,1H3,(H,31,36)(H,32,35)/t25-/m0/s1
InChIKeyNZDYHNKIVWAKJP-VWLOTQADSA-N
MW489.60 g/mol
LogP4.54
Rot. Bonds7

About N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide

N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide (PubChem CID 52936623) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
PubChem CID52936623
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC NameN-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
SMILESCNc1cc(F)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIInChI=1S/C28H32FN5O2/c1-30-23-14-20(13-22(29)16-23)21-15-26(28(36)31-17-21)32-27(35)19-6-8-24(9-7-19)34-12-4-5-25(34)18-33-10-2-3-11-33/h6-9,13-17,25,30H,2-5,10-12,18H2,1H3,(H,31,36)(H,32,35)/t25-/m0/s1
InChIKeyNZDYHNKIVWAKJP-VWLOTQADSA-N
XLogP4.54
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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CID 76314520

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide (CID 52936623) is N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide is CNc1cc(F)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1.
What is the InChIKey of N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?
The InChIKey is NZDYHNKIVWAKJP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-30-23-14-20(13-22(29)16-23)21-15-26(28(36)31-17-21)32-27(35)19-6-8-24(9-7-19)34-12-4-5-25(34)18-33-10-2-3-11-33/h6-9,13-17,25,30H,2-5,10-12,18H2,1H3,(H,31,36)(H,32,35)/t25-/m0/s1.
What are the key properties of N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?
N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide has a molecular weight of 489.60 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-fluoro-5-(methylamino)phenyl]-2-oxo-1H-pyridin-3-yl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 52936623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).