4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

C29H25ClF2N6O2 — CID 135339400

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339400) has the molecular formula C29H25ClF2N6O2 and a molecular weight of 563.01 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339400
• Molecular Formula: C29H25ClF2N6O2
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.17
• IUPAC Name: 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(Cl)c2F)cc1F
• InChI: InChI=1S/C29H25ClF2N6O2/c30-25-26(32)22(12-24-27(25)38(36-35-24)15-29(40)7-1-8-29)20-5-4-17(28(39)37-9-6-19(34)14-37)10-21(20)16-2-3-18(13-33)23(31)11-16/h2-5,10-12,19,40H,1,6-9,14-15,34H2/t19-/m0/s1
• InChIKey: JRFXKUKRYQOLAI-IBGZPJMESA-N
• XLogP: 4.66
• TPSA: 121.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339400) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(Cl)c2F)cc1F.

What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?

The InChIKey is JRFXKUKRYQOLAI-IBGZPJMESA-N. The full InChI is InChI=1S/C29H25ClF2N6O2/c30-25-26(32)22(12-24-27(25)38(36-35-24)15-29(40)7-1-8-29)20-5-4-17(28(39)37-9-6-19(34)14-37)10-21(20)16-2-3-18(13-33)23(31)11-16/h2-5,10-12,19,40H,1,6-9,14-15,34H2/t19-/m0/s1.

What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 563.01 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).