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

C18H11ClF3N5O — CID 73057443

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2ncnc3[nH]ccc23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H11ClF3N5O/c19-12-2-1-10(18(20,21)22)6-13(12)27-7-9(5-14(27)16(23)28)15-11-3-4-24-17(11)26-8-25-15/h1-8H,(H2,23,28)(H,24,25,26)
InChIKeyLSPIMHPSWRNVOM-UHFFFAOYSA-N
MW405.77 g/mol
LogP4.19
Rot. Bonds3

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

1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide (PubChem CID 73057443) has the molecular formula C18H11ClF3N5O and a molecular weight of 405.77 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
PubChem CID73057443
Molecular FormulaC18H11ClF3N5O
Molecular Weight405.77 g/mol
Exact Mass405.06
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2ncnc3[nH]ccc23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H11ClF3N5O/c19-12-2-1-10(18(20,21)22)6-13(12)27-7-9(5-14(27)16(23)28)15-11-3-4-24-17(11)26-8-25-15/h1-8H,(H2,23,28)(H,24,25,26)
InChIKeyLSPIMHPSWRNVOM-UHFFFAOYSA-N
XLogP4.19
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide (CID 73057443) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide is NC(=O)c1cc(-c2ncnc3[nH]ccc23)cn1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The InChIKey is LSPIMHPSWRNVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5O/c19-12-2-1-10(18(20,21)22)6-13(12)27-7-9(5-14(27)16(23)28)15-11-3-4-24-17(11)26-8-25-15/h1-8H,(H2,23,28)(H,24,25,26).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide has a molecular weight of 405.77 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 73057443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).