4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile

C25H21FN6O — CID 135339636

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1nnc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C25H21FN6O/c1-31-24-7-5-16(12-23(24)29-30-31)20-6-4-17(25(33)32-9-8-19(28)14-32)10-21(20)15-2-3-18(13-27)22(26)11-15/h2-7,10-12,19H,8-9,14,28H2,1H3/t19-/m0/s1
InChIKeyDZKCTNUWBXCMPL-IBGZPJMESA-N
MW440.48 g/mol
LogP3.49
Rot. Bonds3

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339636) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339636
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1nnc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C25H21FN6O/c1-31-24-7-5-16(12-23(24)29-30-31)20-6-4-17(25(33)32-9-8-19(28)14-32)10-21(20)15-2-3-18(13-27)22(26)11-15/h2-7,10-12,19H,8-9,14,28H2,1H3/t19-/m0/s1
InChIKeyDZKCTNUWBXCMPL-IBGZPJMESA-N
XLogP3.49
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339815
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339701
[1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 135339398
6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile
CID 135339839
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
CID 135339400
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid
CID 175819672
4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165959
4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440414
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339425
[(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid
CID 135339524
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745506
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile
CID 137355289

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339636) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile is Cn1nnc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is DZKCTNUWBXCMPL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H21FN6O/c1-31-24-7-5-16(12-23(24)29-30-31)20-6-4-17(25(33)32-9-8-19(28)14-32)10-21(20)15-2-3-18(13-27)22(26)11-15/h2-7,10-12,19H,8-9,14,28H2,1H3/t19-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 440.48 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).