2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one

C26H29FN4O2 — CID 89499534

IUPAC2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one
SMILESCOC(c1cnn(C)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O)C1CC1
InChIInChI=1S/C26H29FN4O2/c1-30-24(23(14-29-30)25(33-2)17-6-7-17)18-8-9-22-19(12-18)15-31(26(22)32)21(13-28)11-16-4-3-5-20(27)10-16/h3-5,8-10,12,14,17,21,25H,6-7,11,13,15,28H2,1-2H3/t21-,25?/m0/s1
InChIKeyDCSJIKGYNZLENH-BWDMCYIDSA-N
MW448.54 g/mol
LogP3.85
Rot. Bonds8

About 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one

2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one (PubChem CID 89499534) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one
PubChem CID89499534
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one
SMILESCOC(c1cnn(C)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O)C1CC1
InChIInChI=1S/C26H29FN4O2/c1-30-24(23(14-29-30)25(33-2)17-6-7-17)18-8-9-22-19(12-18)15-31(26(22)32)21(13-28)11-16-4-3-5-20(27)10-16/h3-5,8-10,12,14,17,21,25H,6-7,11,13,15,28H2,1-2H3/t21-,25?/m0/s1
InChIKeyDCSJIKGYNZLENH-BWDMCYIDSA-N
XLogP3.85
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one (CID 89499534) is 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one is COC(c1cnn(C)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O)C1CC1.
What is the InChIKey of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The InChIKey is DCSJIKGYNZLENH-BWDMCYIDSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-30-24(23(14-29-30)25(33-2)17-6-7-17)18-8-9-22-19(12-18)15-31(26(22)32)21(13-28)11-16-4-3-5-20(27)10-16/h3-5,8-10,12,14,17,21,25H,6-7,11,13,15,28H2,1-2H3/t21-,25?/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one has a molecular weight of 448.54 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 89499534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).