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

C26H29FN4O2 — CID 89499533

IUPAC2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
SMILESCn1ncc(COCC2CC2)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O
InChIInChI=1S/C26H29FN4O2/c1-30-25(21(13-29-30)16-33-15-17-5-6-17)19-7-8-24-20(11-19)14-31(26(24)32)23(12-28)10-18-3-2-4-22(27)9-18/h2-4,7-9,11,13,17,23H,5-6,10,12,14-16,28H2,1H3/t23-/m0/s1
InChIKeySXSYNNNXJWVXTC-QHCPKHFHSA-N
MW448.54 g/mol
LogP3.68
Rot. Bonds9

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

2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one (PubChem CID 89499533) 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-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
PubChem CID89499533
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
SMILESCn1ncc(COCC2CC2)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O
InChIInChI=1S/C26H29FN4O2/c1-30-25(21(13-29-30)16-33-15-17-5-6-17)19-7-8-24-20(11-19)14-31(26(24)32)23(12-28)10-18-3-2-4-22(27)9-18/h2-4,7-9,11,13,17,23H,5-6,10,12,14-16,28H2,1H3/t23-/m0/s1
InChIKeySXSYNNNXJWVXTC-QHCPKHFHSA-N
XLogP3.68
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.68
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-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one (CID 89499533) is 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one is Cn1ncc(COCC2CC2)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O.
What is the InChIKey of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The InChIKey is SXSYNNNXJWVXTC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-30-25(21(13-29-30)16-33-15-17-5-6-17)19-7-8-24-20(11-19)14-31(26(24)32)23(12-28)10-18-3-2-4-22(27)9-18/h2-4,7-9,11,13,17,23H,5-6,10,12,14-16,28H2,1H3/t23-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one has a molecular weight of 448.54 g/mol, XLogP of 3.68, 9 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-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 89499533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).