(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile

C26H27N7O2 — CID 89447200

IUPAC(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile
SMILESCOc1cc(OC)cc(N(CCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIInChI=1S/C26H27N7O2/c1-34-22-9-21(10-23(12-22)35-2)33(8-7-32-6-5-18(13-27)17-32)20-3-4-24-25(11-20)31-26(16-28-24)19-14-29-30-15-19/h3-4,9-12,14-16,18H,5-8,17H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyNAFMCDLLMRKVNJ-GOSISDBHSA-N
MW469.55 g/mol
LogP4.02
Rot. Bonds8

About (3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile

(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile (PubChem CID 89447200) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is (3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile
PubChem CID89447200
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile
SMILESCOc1cc(OC)cc(N(CCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIInChI=1S/C26H27N7O2/c1-34-22-9-21(10-23(12-22)35-2)33(8-7-32-6-5-18(13-27)17-32)20-3-4-24-25(11-20)31-26(16-28-24)19-14-29-30-15-19/h3-4,9-12,14-16,18H,5-8,17H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyNAFMCDLLMRKVNJ-GOSISDBHSA-N
XLogP4.02
TPSA103.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile (CID 89447200) is (3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile is COc1cc(OC)cc(N(CCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.
What is the InChIKey of (3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile?
The InChIKey is NAFMCDLLMRKVNJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-34-22-9-21(10-23(12-22)35-2)33(8-7-32-6-5-18(13-27)17-32)20-3-4-24-25(11-20)31-26(16-28-24)19-14-29-30-15-19/h3-4,9-12,14-16,18H,5-8,17H2,1-2H3,(H,29,30)/t18-/m1/s1.
What are the key properties of (3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile?
(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile has a molecular weight of 469.55 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 89447200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).