N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C26H20F4N8O — CID 118408801

IUPACN-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(Cc4cnc(N)cn4)nn3-c3ccc(F)cc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C26H20F4N8O/c1-37-9-8-22(36-37)20-10-15(2-7-21(20)26(28,29)30)25(39)34-24-12-17(11-18-13-33-23(31)14-32-18)35-38(24)19-5-3-16(27)4-6-19/h2-10,12-14H,11H2,1H3,(H2,31,33)(H,34,39)
InChIKeyOHNIPPSSJFZPDN-UHFFFAOYSA-N
MW536.49 g/mol
LogP4.65
Rot. Bonds6

About N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118408801) has the molecular formula C26H20F4N8O and a molecular weight of 536.49 g/mol. Its IUPAC name is N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118408801
Molecular FormulaC26H20F4N8O
Molecular Weight536.49 g/mol
Exact Mass536.17
IUPAC NameN-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(Cc4cnc(N)cn4)nn3-c3ccc(F)cc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C26H20F4N8O/c1-37-9-8-22(36-37)20-10-15(2-7-21(20)26(28,29)30)25(39)34-24-12-17(11-18-13-33-23(31)14-32-18)35-38(24)19-5-3-16(27)4-6-19/h2-10,12-14H,11H2,1H3,(H2,31,33)(H,34,39)
InChIKeyOHNIPPSSJFZPDN-UHFFFAOYSA-N
XLogP4.65
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118408801) is N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cc(Cc4cnc(N)cn4)nn3-c3ccc(F)cc3)ccc2C(F)(F)F)n1.
What is the InChIKey of N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is OHNIPPSSJFZPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N8O/c1-37-9-8-22(36-37)20-10-15(2-7-21(20)26(28,29)30)25(39)34-24-12-17(11-18-13-33-23(31)14-32-18)35-38(24)19-5-3-16(27)4-6-19/h2-10,12-14H,11H2,1H3,(H2,31,33)(H,34,39).
What are the key properties of N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 536.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-aminopyrazin-2-yl)methyl]-1-(4-fluorophenyl)pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).