4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

C29H28F2N6O2 — CID 135339355

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCc1c(F)c(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)cc2nnn(CC(C)(C)O)c12
InChIInChI=1S/C29H28F2N6O2/c1-16-26(31)23(12-25-27(16)37(35-34-25)15-29(2,3)39)21-7-6-18(28(38)36-9-8-20(33)14-36)10-22(21)17-4-5-19(13-32)24(30)11-17/h4-7,10-12,20,39H,8-9,14-15,33H2,1-3H3/t20-/m0/s1
InChIKeyRSBNIYARXYTJJM-FQEVSTJZSA-N
MW530.58 g/mol
LogP4.17
Rot. Bonds5

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339355) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339355
Molecular FormulaC29H28F2N6O2
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCc1c(F)c(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)cc2nnn(CC(C)(C)O)c12
InChIInChI=1S/C29H28F2N6O2/c1-16-26(31)23(12-25-27(16)37(35-34-25)15-29(2,3)39)21-7-6-18(28(38)36-9-8-20(33)14-36)10-22(21)17-4-5-19(13-32)24(30)11-17/h4-7,10-12,20,39H,8-9,14-15,33H2,1-3H3/t20-/m0/s1
InChIKeyRSBNIYARXYTJJM-FQEVSTJZSA-N
XLogP4.17
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339355) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is Cc1c(F)c(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)cc2nnn(CC(C)(C)O)c12.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is RSBNIYARXYTJJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-16-26(31)23(12-25-27(16)37(35-34-25)15-29(2,3)39)21-7-6-18(28(38)36-9-8-20(33)14-36)10-22(21)17-4-5-19(13-32)24(30)11-17/h4-7,10-12,20,39H,8-9,14-15,33H2,1-3H3/t20-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 530.58 g/mol, XLogP of 4.17, 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-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).