4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide

C25H22F2N4O2 — CID 118056040

IUPAC4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESCC1N=CC=C1c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)c1
InChIInChI=1S/C25H22F2N4O2/c1-14-19(7-8-29-14)17-10-21(24(28)30-12-17)15-5-6-20(22(27)11-15)25(33)31-23(13-32)16-3-2-4-18(26)9-16/h2-12,14,23,32H,13H2,1H3,(H2,28,30)(H,31,33)/t14?,23-/m1/s1
InChIKeyAIZNTVMNXLYMKO-NLPMCADVSA-N
MW448.47 g/mol
LogP3.93
Rot. Bonds6

About 4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide

4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide (PubChem CID 118056040) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is 4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
PubChem CID118056040
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESCC1N=CC=C1c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)c1
InChIInChI=1S/C25H22F2N4O2/c1-14-19(7-8-29-14)17-10-21(24(28)30-12-17)15-5-6-20(22(27)11-15)25(33)31-23(13-32)16-3-2-4-18(26)9-16/h2-12,14,23,32H,13H2,1H3,(H2,28,30)(H,31,33)/t14?,23-/m1/s1
InChIKeyAIZNTVMNXLYMKO-NLPMCADVSA-N
XLogP3.93
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.93
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-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide (CID 118056040) is 4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide is CC1N=CC=C1c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)c1.
What is the InChIKey of 4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is AIZNTVMNXLYMKO-NLPMCADVSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c1-14-19(7-8-29-14)17-10-21(24(28)30-12-17)15-5-6-20(22(27)11-15)25(33)31-23(13-32)16-3-2-4-18(26)9-16/h2-12,14,23,32H,13H2,1H3,(H2,28,30)(H,31,33)/t14?,23-/m1/s1.
What are the key properties of 4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 448.47 g/mol, XLogP of 3.93, 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-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118056040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).