4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

C27H23F3N6O2 — CID 135339378

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCOCCn1nnc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
InChIInChI=1S/C27H23F3N6O2/c1-38-9-8-36-26-23(33-34-36)12-21(24(29)25(26)30)19-5-4-16(27(37)35-7-6-18(32)14-35)10-20(19)15-2-3-17(13-31)22(28)11-15/h2-5,10-12,18H,6-9,14,32H2,1H3/t18-/m0/s1
InChIKeyVMQRAHUYWBJCKP-SFHVURJKSA-N
MW520.52 g/mol
LogP3.87
Rot. Bonds6

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339378) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339378
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCOCCn1nnc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
InChIInChI=1S/C27H23F3N6O2/c1-38-9-8-36-26-23(33-34-36)12-21(24(29)25(26)30)19-5-4-16(27(37)35-7-6-18(32)14-35)10-20(19)15-2-3-17(13-31)22(28)11-15/h2-5,10-12,18H,6-9,14,32H2,1H3/t18-/m0/s1
InChIKeyVMQRAHUYWBJCKP-SFHVURJKSA-N
XLogP3.87
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
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-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339378) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is COCCn1nnc2cc(-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-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is VMQRAHUYWBJCKP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-38-9-8-36-26-23(33-34-36)12-21(24(29)25(26)30)19-5-4-16(27(37)35-7-6-18(32)14-35)10-20(19)15-2-3-17(13-31)22(28)11-15/h2-5,10-12,18H,6-9,14,32H2,1H3/t18-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 520.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 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-[6,7-difluoro-1-(2-methoxyethyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).