(3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide

C29H30F3N5O3 — CID 69438082

About (3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide

(3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 69438082) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is (3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide
• PubChem CID: 69438082
• Molecular Formula: C29H30F3N5O3
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.23
• IUPAC Name: (3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide
• SMILES: NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)[C@@H]5CCNC5)c4)cc3C2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H30F3N5O3/c30-29(31,32)22-9-17(15-33)10-23(13-22)36-27(38)19-2-1-18-3-4-24(12-21(18)11-19)40-25-6-8-35-26(14-25)37-28(39)20-5-7-34-16-20/h3-4,6,8-10,12-14,19-20,34H,1-2,5,7,11,15-16,33H2,(H,36,38)(H,35,37,39)/t19?,20-/m1/s1
• InChIKey: QOENYQSADQRHTR-GFOWMXPYSA-N
• XLogP: 4.64
• TPSA: 118.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide (CID 69438082) is (3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide is NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)[C@@H]5CCNC5)c4)cc3C2)cc(C(F)(F)F)c1.

What is the InChIKey of (3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide?

The InChIKey is QOENYQSADQRHTR-GFOWMXPYSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c30-29(31,32)22-9-17(15-33)10-23(13-22)36-27(38)19-2-1-18-3-4-24(12-21(18)11-19)40-25-6-8-35-26(14-25)37-28(39)20-5-7-34-16-20/h3-4,6,8-10,12-14,19-20,34H,1-2,5,7,11,15-16,33H2,(H,36,38)(H,35,37,39)/t19?,20-/m1/s1.

What are the key properties of (3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide?

(3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 4.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 69438082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).