N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C21H16F3N5 — CID 129206903

About N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 129206903) has the molecular formula C21H16F3N5 and a molecular weight of 395.39 g/mol. Its IUPAC name is N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• PubChem CID: 129206903
• Molecular Formula: C21H16F3N5
• Molecular Weight: 395.39 g/mol
• Exact Mass: 395.14
• IUPAC Name: N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• SMILES: FC(F)(F)c1ccc(-c2cnc3[nH]cc(-c4ccnc(NC5CC5)n4)c3c2)cc1
• InChI: InChI=1S/C21H16F3N5/c22-21(23,24)14-3-1-12(2-4-14)13-9-16-17(11-27-19(16)26-10-13)18-7-8-25-20(29-18)28-15-5-6-15/h1-4,7-11,15H,5-6H2,(H,26,27)(H,25,28,29)
• InChIKey: NIMWQPFWTDFUTR-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.39
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The IUPAC name of N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 129206903) is N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is FC(F)(F)c1ccc(-c2cnc3[nH]cc(-c4ccnc(NC5CC5)n4)c3c2)cc1.

What is the InChIKey of N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The InChIKey is NIMWQPFWTDFUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5/c22-21(23,24)14-3-1-12(2-4-14)13-9-16-17(11-27-19(16)26-10-13)18-7-8-25-20(29-18)28-15-5-6-15/h1-4,7-11,15H,5-6H2,(H,26,27)(H,25,28,29).

What are the key properties of N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 395.39 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 129206903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).