(1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

C26H26FN5O — CID 138700587

About (1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

(1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (PubChem CID 138700587) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is (1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.

Molecular Properties

• Compound Name: (1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
• PubChem CID: 138700587
• Molecular Formula: C26H26FN5O
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.21
• IUPAC Name: (1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
• SMILES: CC1C2C1[C@H]1C[C@@H]2N[C@@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc3cnn(C)c3c2)cc1F
• InChI: InChI=1S/C26H26FN5O/c1-13-23-19-10-21(24(13)23)31-25(19)26(33)30-18(11-28)7-16-5-3-14(8-20(16)27)15-4-6-17-12-29-32(2)22(17)9-15/h3-6,8-9,12-13,18-19,21,23-25,31H,7,10H2,1-2H3,(H,30,33)/t13?,18-,19+,21-,23?,24?,25-/m0/s1
• InChIKey: QGIZLVXLNDOODD-GKGCEKONSA-N
• XLogP: 3.17
• TPSA: 82.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?

The IUPAC name of (1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (CID 138700587) is (1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.

What is the SMILES notation for (1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?

The canonical SMILES for (1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is CC1C2C1[C@H]1C[C@@H]2N[C@@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc3cnn(C)c3c2)cc1F.

What is the InChIKey of (1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?

The InChIKey is QGIZLVXLNDOODD-GKGCEKONSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-13-23-19-10-21(24(13)23)31-25(19)26(33)30-18(11-28)7-16-5-3-14(8-20(16)27)15-4-6-17-12-29-32(2)22(17)9-15/h3-6,8-9,12-13,18-19,21,23-25,31H,7,10H2,1-2H3,(H,30,33)/t13?,18-,19+,21-,23?,24?,25-/m0/s1.

What are the key properties of (1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?

(1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is sourced from PubChem (CID 138700587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).