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

C16H11ClF3N5O — CID 73056221

IUPAC5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2cc(N)ncn2)[nH]c1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3N5O/c17-10-2-1-7(16(18,19)20)3-8(10)14-9(15(22)26)4-12(25-14)11-5-13(21)24-6-23-11/h1-6,25H,(H2,22,26)(H2,21,23,24)
InChIKeyVXKNGQTXNFKVEX-UHFFFAOYSA-N
MW381.75 g/mol
LogP3.49
Rot. Bonds3

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

5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 73056221) has the molecular formula C16H11ClF3N5O and a molecular weight of 381.75 g/mol. Its IUPAC name is 5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID73056221
Molecular FormulaC16H11ClF3N5O
Molecular Weight381.75 g/mol
Exact Mass381.06
IUPAC Name5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2cc(N)ncn2)[nH]c1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3N5O/c17-10-2-1-7(16(18,19)20)3-8(10)14-9(15(22)26)4-12(25-14)11-5-13(21)24-6-23-11/h1-6,25H,(H2,22,26)(H2,21,23,24)
InChIKeyVXKNGQTXNFKVEX-UHFFFAOYSA-N
XLogP3.49
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.75
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (CID 73056221) is 5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is NC(=O)c1cc(-c2cc(N)ncn2)[nH]c1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is VXKNGQTXNFKVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O/c17-10-2-1-7(16(18,19)20)3-8(10)14-9(15(22)26)4-12(25-14)11-5-13(21)24-6-23-11/h1-6,25H,(H2,22,26)(H2,21,23,24).
What are the key properties of 5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 381.75 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 73056221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).