N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H26F3N5O3 — CID 58902262

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 58902262) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 58902262
• Molecular Formula: C27H26F3N5O3
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.20
• IUPAC Name: N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: NCc1cc(NC(=O)N2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H26F3N5O3/c28-27(29,30)20-9-16(14-31)10-21(12-20)33-26(37)35-8-6-17-3-4-22(11-19(17)15-35)38-23-5-7-32-24(13-23)34-25(36)18-1-2-18/h3-5,7,9-13,18H,1-2,6,8,14-15,31H2,(H,33,37)(H,32,34,36)
• InChIKey: LAMABZMYMDGZTA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 58902262) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is NCc1cc(NC(=O)N2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is LAMABZMYMDGZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c28-27(29,30)20-9-16(14-31)10-21(12-20)33-26(37)35-8-6-17-3-4-22(11-19(17)15-35)38-23-5-7-32-24(13-23)34-25(36)18-1-2-18/h3-5,7,9-13,18H,1-2,6,8,14-15,31H2,(H,33,37)(H,32,34,36).

What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 525.53 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 58902262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).