N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H24F3N7O3 — CID 168849960

About N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 168849960) has the molecular formula C27H24F3N7O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 168849960
• Molecular Formula: C27H24F3N7O3
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cc(Nc2n[nH]c(-c3ccc(NC(=O)N4CCc5ccc(C(F)(F)F)cc5C4)cc3)c2C(N)=O)ccn1
• InChI: InChI=1S/C27H24F3N7O3/c1-40-21-13-20(8-10-32-21)33-25-22(24(31)38)23(35-36-25)16-3-6-19(7-4-16)34-26(39)37-11-9-15-2-5-18(27(28,29)30)12-17(15)14-37/h2-8,10,12-13H,9,11,14H2,1H3,(H2,31,38)(H,34,39)(H2,32,33,35,36)
• InChIKey: TYTPARWXGZDPSE-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 138.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 168849960) is N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc(Nc2n[nH]c(-c3ccc(NC(=O)N4CCc5ccc(C(F)(F)F)cc5C4)cc3)c2C(N)=O)ccn1.

What is the InChIKey of N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is TYTPARWXGZDPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O3/c1-40-21-13-20(8-10-32-21)33-25-22(24(31)38)23(35-36-25)16-3-6-19(7-4-16)34-26(39)37-11-9-15-2-5-18(27(28,29)30)12-17(15)14-37/h2-8,10,12-13H,9,11,14H2,1H3,(H2,31,38)(H,34,39)(H2,32,33,35,36).

What are the key properties of N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 168849960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).