5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide

C27H31F2N5O2 — CID 118940374

About 5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide

5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 118940374) has the molecular formula C27H31F2N5O2 and a molecular weight of 495.57 g/mol. Its IUPAC name is 5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 118940374
• Molecular Formula: C27H31F2N5O2
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.24
• IUPAC Name: 5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide
• SMILES: C[C@H](NC(=O)c1cnn(C)c1N)c1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1
• InChI: InChI=1S/C27H31F2N5O2/c1-17(32-26(35)24-13-31-33(2)25(24)30)19-5-3-18(4-6-19)14-34-10-9-20-11-23(8-7-21(20)15-34)36-16-22-12-27(22,28)29/h3-8,11,13,17,22H,9-10,12,14-16,30H2,1-2H3,(H,32,35)/t17-,22?/m0/s1
• InChIKey: QXTQODHZDGPRCG-LBOXEOMUSA-N
• XLogP: 4.09
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide (CID 118940374) is 5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide is C[C@H](NC(=O)c1cnn(C)c1N)c1ccc(CN2CCc3cc(OCC4CC4(F)F)ccc3C2)cc1.

What is the InChIKey of 5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide?

The InChIKey is QXTQODHZDGPRCG-LBOXEOMUSA-N. The full InChI is InChI=1S/C27H31F2N5O2/c1-17(32-26(35)24-13-31-33(2)25(24)30)19-5-3-18(4-6-19)14-34-10-9-20-11-23(8-7-21(20)15-34)36-16-22-12-27(22,28)29/h3-8,11,13,17,22H,9-10,12,14-16,30H2,1-2H3,(H,32,35)/t17-,22?/m0/s1.

What are the key properties of 5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide?

5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118940374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).