4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

C18H12F3N5 — CID 15952108

IUPAC4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(Nc2nccc(-c3ccnc4[nH]ccc34)n2)cc1
InChIInChI=1S/C18H12F3N5/c19-18(20,21)11-1-3-12(4-2-11)25-17-24-10-7-15(26-17)13-5-8-22-16-14(13)6-9-23-16/h1-10H,(H,22,23)(H,24,25,26)
InChIKeyGMCMVZVUSBDIRF-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.78
Rot. Bonds3

About 4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 15952108) has the molecular formula C18H12F3N5 and a molecular weight of 355.32 g/mol. Its IUPAC name is 4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID15952108
Molecular FormulaC18H12F3N5
Molecular Weight355.32 g/mol
Exact Mass355.10
IUPAC Name4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(Nc2nccc(-c3ccnc4[nH]ccc34)n2)cc1
InChIInChI=1S/C18H12F3N5/c19-18(20,21)11-1-3-12(4-2-11)25-17-24-10-7-15(26-17)13-5-8-22-16-14(13)6-9-23-16/h1-10H,(H,22,23)(H,24,25,26)
InChIKeyGMCMVZVUSBDIRF-UHFFFAOYSA-N
XLogP4.78
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 15952108) is 4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is FC(F)(F)c1ccc(Nc2nccc(-c3ccnc4[nH]ccc34)n2)cc1.
What is the InChIKey of 4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is GMCMVZVUSBDIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5/c19-18(20,21)11-1-3-12(4-2-11)25-17-24-10-7-15(26-17)13-5-8-22-16-14(13)6-9-23-16/h1-10H,(H,22,23)(H,24,25,26).
What are the key properties of 4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 355.32 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 15952108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).