3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile

C26H26N6O — CID 154402536

IUPAC3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
SMILESC[C@H]1C[C@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(C#N)c1
InChIInChI=1S/C26H26N6O/c1-18-9-21(16-31(18)26(33)8-5-19-3-2-4-20(10-19)12-27)17-32-25-7-6-22(11-23(25)15-30-32)24-13-28-29-14-24/h2-4,6-7,10-11,13-15,18,21H,5,8-9,16-17H2,1H3,(H,28,29)/t18-,21-/m0/s1
InChIKeyMETHQRABHSCXOU-RXVVDRJESA-N
MW438.54 g/mol
LogP4.17
Rot. Bonds6

About 3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile

3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 154402536) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
PubChem CID154402536
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
SMILESC[C@H]1C[C@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(C#N)c1
InChIInChI=1S/C26H26N6O/c1-18-9-21(16-31(18)26(33)8-5-19-3-2-4-20(10-19)12-27)17-32-25-7-6-22(11-23(25)15-30-32)24-13-28-29-14-24/h2-4,6-7,10-11,13-15,18,21H,5,8-9,16-17H2,1H3,(H,28,29)/t18-,21-/m0/s1
InChIKeyMETHQRABHSCXOU-RXVVDRJESA-N
XLogP4.17
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile?
The IUPAC name of 3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile (CID 154402536) is 3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile is C[C@H]1C[C@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1cccc(C#N)c1.
What is the InChIKey of 3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile?
The InChIKey is METHQRABHSCXOU-RXVVDRJESA-N. The full InChI is InChI=1S/C26H26N6O/c1-18-9-21(16-31(18)26(33)8-5-19-3-2-4-20(10-19)12-27)17-32-25-7-6-22(11-23(25)15-30-32)24-13-28-29-14-24/h2-4,6-7,10-11,13-15,18,21H,5,8-9,16-17H2,1H3,(H,28,29)/t18-,21-/m0/s1.
What are the key properties of 3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile?
3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 438.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 154402536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).