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

C26H28F2N4O2 — CID 71554745

IUPAC2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
SMILESCn1ncc(COCC2CC2)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cc(F)cc(F)c1)C2=O
InChIInChI=1S/C26H28F2N4O2/c1-31-25(20(12-30-31)15-34-14-16-2-3-16)18-4-5-24-19(9-18)13-32(26(24)33)23(11-29)8-17-6-21(27)10-22(28)7-17/h4-7,9-10,12,16,23H,2-3,8,11,13-15,29H2,1H3/t23-/m0/s1
InChIKeyIMRSNCHIGMSJBK-QHCPKHFHSA-N
MW466.53 g/mol
LogP3.82
Rot. Bonds9

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

2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one (PubChem CID 71554745) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
PubChem CID71554745
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
SMILESCn1ncc(COCC2CC2)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cc(F)cc(F)c1)C2=O
InChIInChI=1S/C26H28F2N4O2/c1-31-25(20(12-30-31)15-34-14-16-2-3-16)18-4-5-24-19(9-18)13-32(26(24)33)23(11-29)8-17-6-21(27)10-22(28)7-17/h4-7,9-10,12,16,23H,2-3,8,11,13-15,29H2,1H3/t23-/m0/s1
InChIKeyIMRSNCHIGMSJBK-QHCPKHFHSA-N
XLogP3.82
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.82
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-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one (CID 71554745) is 2-[(2S)-1-amino-3-(3,5-difluorophenyl)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-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one is Cn1ncc(COCC2CC2)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cc(F)cc(F)c1)C2=O.
What is the InChIKey of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
The InChIKey is IMRSNCHIGMSJBK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-31-25(20(12-30-31)15-34-14-16-2-3-16)18-4-5-24-19(9-18)13-32(26(24)33)23(11-29)8-17-6-21(27)10-22(28)7-17/h4-7,9-10,12,16,23H,2-3,8,11,13-15,29H2,1H3/t23-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one?
2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one has a molecular weight of 466.53 g/mol, XLogP of 3.82, 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-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71554745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).