3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide

C20H16F3N5O — CID 73055649

IUPAC3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESCCc1ccc(C(F)(F)F)cc1-c1cc(-c2ncnc3[nH]ccc23)[nH]c1C(N)=O
InChIInChI=1S/C20H16F3N5O/c1-2-10-3-4-11(20(21,22)23)7-13(10)14-8-15(28-17(14)18(24)29)16-12-5-6-25-19(12)27-9-26-16/h3-9,28H,2H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyXMVJNAGLHNAYFM-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.30
Rot. Bonds4

About 3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide

3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 73055649) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID73055649
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESCCc1ccc(C(F)(F)F)cc1-c1cc(-c2ncnc3[nH]ccc23)[nH]c1C(N)=O
InChIInChI=1S/C20H16F3N5O/c1-2-10-3-4-11(20(21,22)23)7-13(10)14-8-15(28-17(14)18(24)29)16-12-5-6-25-19(12)27-9-26-16/h3-9,28H,2H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyXMVJNAGLHNAYFM-UHFFFAOYSA-N
XLogP4.30
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (CID 73055649) is 3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide is CCc1ccc(C(F)(F)F)cc1-c1cc(-c2ncnc3[nH]ccc23)[nH]c1C(N)=O.
What is the InChIKey of 3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is XMVJNAGLHNAYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-2-10-3-4-11(20(21,22)23)7-13(10)14-8-15(28-17(14)18(24)29)16-12-5-6-25-19(12)27-9-26-16/h3-9,28H,2H2,1H3,(H2,24,29)(H,25,26,27).
What are the key properties of 3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 399.38 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 73055649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).