trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide

C38H32F2N8O4 — CID 163855752

About trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide

trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide (PubChem CID 163855752) has the molecular formula C38H32F2N8O4 and a molecular weight of 702.72 g/mol. Its IUPAC name is trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide
• PubChem CID: 163855752
• Molecular Formula: C38H32F2N8O4
• Molecular Weight: 702.72 g/mol
• Exact Mass: 702.25
• IUPAC Name: trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide
• SMILES: COc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C(c4cc(OC)c(-c5cc(N)c6cnc(NC(=O)[C@@H]7C[C@@H]7F)cc6c5)cn4)[C@@H]3F)cc2c1
• InChI: InChI=1S/C38H32F2N8O4/c1-51-30-3-4-43-13-24(30)17-5-19-10-33(46-15-23(19)27(41)7-17)48-38(50)35-34(36(35)40)29-12-31(52-2)25(16-44-29)18-6-20-9-32(45-14-22(20)28(42)8-18)47-37(49)21-11-26(21)39/h3-10,12-16,21,26,34-36H,11,41-42H2,1-2H3,(H,45,47,49)(H,46,48,50)/t21-,26+,34?,35+,36+/m1/s1
• InChIKey: OYDOIMHIYFLSFD-UYVIPFEBSA-N
• XLogP: 6.08
• TPSA: 180.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.72
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide (CID 163855752) is trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide is COc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C(c4cc(OC)c(-c5cc(N)c6cnc(NC(=O)[C@@H]7C[C@@H]7F)cc6c5)cn4)[C@@H]3F)cc2c1.

What is the InChIKey of trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide?

The InChIKey is OYDOIMHIYFLSFD-UYVIPFEBSA-N. The full InChI is InChI=1S/C38H32F2N8O4/c1-51-30-3-4-43-13-24(30)17-5-19-10-33(46-15-23(19)27(41)7-17)48-38(50)35-34(36(35)40)29-12-31(52-2)25(16-44-29)18-6-20-9-32(45-14-22(20)28(42)8-18)47-37(49)21-11-26(21)39/h3-10,12-16,21,26,34-36H,11,41-42H2,1-2H3,(H,45,47,49)(H,46,48,50)/t21-,26+,34?,35+,36+/m1/s1.

What are the key properties of trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide?

trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide has a molecular weight of 702.72 g/mol, XLogP of 6.08, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163855752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).