1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C18H16F3N5O — CID 90034360

IUPAC1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCc1ccc(C(F)(F)F)cc1-c1cn(-c2cc(N)ncn2)cc1C(N)=O
InChIInChI=1S/C18H16F3N5O/c1-2-10-3-4-11(18(19,20)21)5-12(10)13-7-26(8-14(13)17(23)27)16-6-15(22)24-9-25-16/h3-9H,2H2,1H3,(H2,23,27)(H2,22,24,25)
InChIKeySJNAYKPQKOYZEU-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.20
Rot. Bonds4

About 1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 90034360) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID90034360
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCc1ccc(C(F)(F)F)cc1-c1cn(-c2cc(N)ncn2)cc1C(N)=O
InChIInChI=1S/C18H16F3N5O/c1-2-10-3-4-11(18(19,20)21)5-12(10)13-7-26(8-14(13)17(23)27)16-6-15(22)24-9-25-16/h3-9H,2H2,1H3,(H2,23,27)(H2,22,24,25)
InChIKeySJNAYKPQKOYZEU-UHFFFAOYSA-N
XLogP3.20
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 90034360) is 1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CCc1ccc(C(F)(F)F)cc1-c1cn(-c2cc(N)ncn2)cc1C(N)=O.
What is the InChIKey of 1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is SJNAYKPQKOYZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-2-10-3-4-11(18(19,20)21)5-12(10)13-7-26(8-14(13)17(23)27)16-6-15(22)24-9-25-16/h3-9H,2H2,1H3,(H2,23,27)(H2,22,24,25).
What are the key properties of 1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 375.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopyrimidin-4-yl)-4-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 90034360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).