N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C29H30ClF3N6O3 — CID 58902269

About N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 58902269) has the molecular formula C29H30ClF3N6O3 and a molecular weight of 603.05 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 58902269
• Molecular Formula: C29H30ClF3N6O3
• Molecular Weight: 603.05 g/mol
• Exact Mass: 602.20
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: CN1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)CN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC4)ccn2)CC1
• InChI: InChI=1S/C29H30ClF3N6O3/c1-37-10-12-38(13-11-37)18-27(40)36-26-16-23(6-8-34-26)42-22-4-2-19-7-9-39(17-20(19)14-22)28(41)35-21-3-5-25(30)24(15-21)29(31,32)33/h2-6,8,14-16H,7,9-13,17-18H2,1H3,(H,35,41)(H,34,36,40)
• InChIKey: LPTRHONIACQVPN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.05
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 58902269) is N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CN1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)CN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC4)ccn2)CC1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is LPTRHONIACQVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N6O3/c1-37-10-12-38(13-11-37)18-27(40)36-26-16-23(6-8-34-26)42-22-4-2-19-7-9-39(17-20(19)14-22)28(41)35-21-3-5-25(30)24(15-21)29(31,32)33/h2-6,8,14-16H,7,9-13,17-18H2,1H3,(H,35,41)(H,34,36,40).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 603.05 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 58902269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).