(4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone

C28H30F4N4O2 — CID 162748805

About (4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone

(4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone (PubChem CID 162748805) has the molecular formula C28H30F4N4O2 and a molecular weight of 530.57 g/mol. Its IUPAC name is (4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
• PubChem CID: 162748805
• Molecular Formula: C28H30F4N4O2
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.23
• IUPAC Name: (4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1ccc(OC2CC2)cc1)N1CCC(c2c(F)cnc3[nH]c(C4CCN(CC(F)(F)F)C4)cc23)CC1
• InChI: InChI=1S/C28H30F4N4O2/c29-23-14-33-26-22(13-24(34-26)19-7-10-35(15-19)16-28(30,31)32)25(23)17-8-11-36(12-9-17)27(37)18-1-3-20(4-2-18)38-21-5-6-21/h1-4,13-14,17,19,21H,5-12,15-16H2,(H,33,34)
• InChIKey: UPNXCVQAHILOBU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone?

The IUPAC name of (4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone (CID 162748805) is (4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone?

The canonical SMILES for (4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone is O=C(c1ccc(OC2CC2)cc1)N1CCC(c2c(F)cnc3[nH]c(C4CCN(CC(F)(F)F)C4)cc23)CC1.

What is the InChIKey of (4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone?

The InChIKey is UPNXCVQAHILOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O2/c29-23-14-33-26-22(13-24(34-26)19-7-10-35(15-19)16-28(30,31)32)25(23)17-8-11-36(12-9-17)27(37)18-1-3-20(4-2-18)38-21-5-6-21/h1-4,13-14,17,19,21H,5-12,15-16H2,(H,33,34).

What are the key properties of (4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone?

(4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone has a molecular weight of 530.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162748805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).