(2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide

C25H29FN4O — CID 11502666

IUPAC(2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide
SMILESCCC[C@H](NC1CCCc2ccc(F)cc2C1)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C25H29FN4O/c1-2-7-22(27-21-11-6-10-17-12-13-20(26)14-19(17)15-21)25(31)28-24-16-23(29-30-24)18-8-4-3-5-9-18/h3-5,8-9,12-14,16,21-22,27H,2,6-7,10-11,15H2,1H3,(H2,28,29,30,31)/t21?,22-/m0/s1
InChIKeyNWEROYXFHVKDJY-KEKNWZKVSA-N
MW420.53 g/mol
LogP4.86
Rot. Bonds7

About (2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide

(2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide (PubChem CID 11502666) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide
PubChem CID11502666
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name(2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide
SMILESCCC[C@H](NC1CCCc2ccc(F)cc2C1)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C25H29FN4O/c1-2-7-22(27-21-11-6-10-17-12-13-20(26)14-19(17)15-21)25(31)28-24-16-23(29-30-24)18-8-4-3-5-9-18/h3-5,8-9,12-14,16,21-22,27H,2,6-7,10-11,15H2,1H3,(H2,28,29,30,31)/t21?,22-/m0/s1
InChIKeyNWEROYXFHVKDJY-KEKNWZKVSA-N
XLogP4.86
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide?
The IUPAC name of (2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide (CID 11502666) is (2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide.
What is the SMILES notation for (2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide?
The canonical SMILES for (2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide is CCC[C@H](NC1CCCc2ccc(F)cc2C1)C(=O)Nc1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of (2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide?
The InChIKey is NWEROYXFHVKDJY-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-2-7-22(27-21-11-6-10-17-12-13-20(26)14-19(17)15-21)25(31)28-24-16-23(29-30-24)18-8-4-3-5-9-18/h3-5,8-9,12-14,16,21-22,27H,2,6-7,10-11,15H2,1H3,(H2,28,29,30,31)/t21?,22-/m0/s1.
What are the key properties of (2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide?
(2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide has a molecular weight of 420.53 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide is sourced from PubChem (CID 11502666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).