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

C17H13ClF3N5O — CID 118129295

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide
SMILESCNc1cc(-c2cc(C(N)=O)n(-c3cc(C(F)(F)F)ccc3Cl)c2)ncn1
InChIInChI=1S/C17H13ClF3N5O/c1-23-15-6-12(24-8-25-15)9-4-14(16(22)27)26(7-9)13-5-10(17(19,20)21)2-3-11(13)18/h2-8H,1H3,(H2,22,27)(H,23,24,25)
InChIKeyAMZBOSKSWODSEE-UHFFFAOYSA-N
MW395.77 g/mol
LogP3.75
Rot. Bonds4

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

1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide (PubChem CID 118129295) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide
PubChem CID118129295
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide
SMILESCNc1cc(-c2cc(C(N)=O)n(-c3cc(C(F)(F)F)ccc3Cl)c2)ncn1
InChIInChI=1S/C17H13ClF3N5O/c1-23-15-6-12(24-8-25-15)9-4-14(16(22)27)26(7-9)13-5-10(17(19,20)21)2-3-11(13)18/h2-8H,1H3,(H2,22,27)(H,23,24,25)
InChIKeyAMZBOSKSWODSEE-UHFFFAOYSA-N
XLogP3.75
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide (CID 118129295) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide is CNc1cc(-c2cc(C(N)=O)n(-c3cc(C(F)(F)F)ccc3Cl)c2)ncn1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide?
The InChIKey is AMZBOSKSWODSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c1-23-15-6-12(24-8-25-15)9-4-14(16(22)27)26(7-9)13-5-10(17(19,20)21)2-3-11(13)18/h2-8H,1H3,(H2,22,27)(H,23,24,25).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide?
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide has a molecular weight of 395.77 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 118129295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).