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

C16H11ClF3N5O — CID 90034368

IUPAC4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2cc(N)ncn2)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3N5O/c17-10-2-1-9(16(18,19)20)4-12(10)25-6-8(3-13(25)15(22)26)11-5-14(21)24-7-23-11/h1-7H,(H2,22,26)(H2,21,23,24)
InChIKeyRGAHQPSLTLDDDU-UHFFFAOYSA-N
MW381.75 g/mol
LogP3.29
Rot. Bonds3

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

4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide (PubChem CID 90034368) has the molecular formula C16H11ClF3N5O and a molecular weight of 381.75 g/mol. Its IUPAC name is 4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
PubChem CID90034368
Molecular FormulaC16H11ClF3N5O
Molecular Weight381.75 g/mol
Exact Mass381.06
IUPAC Name4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2cc(N)ncn2)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3N5O/c17-10-2-1-9(16(18,19)20)4-12(10)25-6-8(3-13(25)15(22)26)11-5-14(21)24-7-23-11/h1-7H,(H2,22,26)(H2,21,23,24)
InChIKeyRGAHQPSLTLDDDU-UHFFFAOYSA-N
XLogP3.29
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.75
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide?
The IUPAC name of 4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide (CID 90034368) is 4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide is NC(=O)c1cc(-c2cc(N)ncn2)cn1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide?
The InChIKey is RGAHQPSLTLDDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O/c17-10-2-1-9(16(18,19)20)4-12(10)25-6-8(3-13(25)15(22)26)11-5-14(21)24-7-23-11/h1-7H,(H2,22,26)(H2,21,23,24).
What are the key properties of 4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide?
4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide has a molecular weight of 381.75 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 90034368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).