2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C28H27F4N7O3S — CID 118393354

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCN(S(C)(=O)=O)CC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H27F4N7O3S/c1-37-9-8-23(36-37)19-14-20(22(29)15-21(19)28(30,31)32)27(40)34-24-16-33-25(35-26(24)18-6-4-3-5-7-18)17-38-10-12-39(13-11-38)43(2,41)42/h3-9,14-16H,10-13,17H2,1-2H3,(H,34,40)
InChIKeyAPNXRMGSBIJPIA-UHFFFAOYSA-N
MW617.63 g/mol
LogP4.03
Rot. Bonds7

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393354) has the molecular formula C28H27F4N7O3S and a molecular weight of 617.63 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118393354
Molecular FormulaC28H27F4N7O3S
Molecular Weight617.63 g/mol
Exact Mass617.18
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCN(S(C)(=O)=O)CC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H27F4N7O3S/c1-37-9-8-23(36-37)19-14-20(22(29)15-21(19)28(30,31)32)27(40)34-24-16-33-25(35-26(24)18-6-4-3-5-7-18)17-38-10-12-39(13-11-38)43(2,41)42/h3-9,14-16H,10-13,17H2,1-2H3,(H,34,40)
InChIKeyAPNXRMGSBIJPIA-UHFFFAOYSA-N
XLogP4.03
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393354) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCN(S(C)(=O)=O)CC4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is APNXRMGSBIJPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O3S/c1-37-9-8-23(36-37)19-14-20(22(29)15-21(19)28(30,31)32)27(40)34-24-16-33-25(35-26(24)18-6-4-3-5-7-18)17-38-10-12-39(13-11-38)43(2,41)42/h3-9,14-16H,10-13,17H2,1-2H3,(H,34,40).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 617.63 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).