4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

C30H29F3N6O2 — CID 135339554

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCCC(O)(CC)Cn1nnc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
InChIInChI=1S/C30H29F3N6O2/c1-3-30(41,4-2)16-39-28-25(36-37-39)13-23(26(32)27(28)33)21-8-7-18(29(40)38-10-9-20(35)15-38)11-22(21)17-5-6-19(14-34)24(31)12-17/h5-8,11-13,20,41H,3-4,9-10,15-16,35H2,1-2H3/t20-/m0/s1
InChIKeyITMQGSONMPDZRY-FQEVSTJZSA-N
MW562.60 g/mol
LogP4.78
Rot. Bonds7

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339554) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339554
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCCC(O)(CC)Cn1nnc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
InChIInChI=1S/C30H29F3N6O2/c1-3-30(41,4-2)16-39-28-25(36-37-39)13-23(26(32)27(28)33)21-8-7-18(29(40)38-10-9-20(35)15-38)11-22(21)17-5-6-19(14-34)24(31)12-17/h5-8,11-13,20,41H,3-4,9-10,15-16,35H2,1-2H3/t20-/m0/s1
InChIKeyITMQGSONMPDZRY-FQEVSTJZSA-N
XLogP4.78
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.78
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-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339554) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is CCC(O)(CC)Cn1nnc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is ITMQGSONMPDZRY-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-3-30(41,4-2)16-39-28-25(36-37-39)13-23(26(32)27(28)33)21-8-7-18(29(40)38-10-9-20(35)15-38)11-22(21)17-5-6-19(14-34)24(31)12-17/h5-8,11-13,20,41H,3-4,9-10,15-16,35H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 562.60 g/mol, XLogP of 4.78, 7 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-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).