2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C28H24F4N6O3 — CID 118393466

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)N[C@H]4CCOC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H24F4N6O3/c1-38-9-7-22(37-38)18-11-19(21(29)12-20(18)28(30,31)32)27(40)35-23-14-33-24(13-25(39)34-17-8-10-41-15-17)36-26(23)16-5-3-2-4-6-16/h2-7,9,11-12,14,17H,8,10,13,15H2,1H3,(H,34,39)(H,35,40)/t17-/m0/s1
InChIKeySNSJYMDZTXHZCH-KRWDZBQOSA-N
MW568.53 g/mol
LogP4.40
Rot. Bonds7

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393466) has the molecular formula C28H24F4N6O3 and a molecular weight of 568.53 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118393466
Molecular FormulaC28H24F4N6O3
Molecular Weight568.53 g/mol
Exact Mass568.18
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)N[C@H]4CCOC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H24F4N6O3/c1-38-9-7-22(37-38)18-11-19(21(29)12-20(18)28(30,31)32)27(40)35-23-14-33-24(13-25(39)34-17-8-10-41-15-17)36-26(23)16-5-3-2-4-6-16/h2-7,9,11-12,14,17H,8,10,13,15H2,1H3,(H,34,39)(H,35,40)/t17-/m0/s1
InChIKeySNSJYMDZTXHZCH-KRWDZBQOSA-N
XLogP4.40
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393466) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)N[C@H]4CCOC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is SNSJYMDZTXHZCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24F4N6O3/c1-38-9-7-22(37-38)18-11-19(21(29)12-20(18)28(30,31)32)27(40)35-23-14-33-24(13-25(39)34-17-8-10-41-15-17)36-26(23)16-5-3-2-4-6-16/h2-7,9,11-12,14,17H,8,10,13,15H2,1H3,(H,34,39)(H,35,40)/t17-/m0/s1.
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 568.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]ethyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).