2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C29H31FN8O4 — CID 118979182

IUPAC2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CN(C(=O)CO)C[C@@H]1F
InChIInChI=1S/C29H31FN8O4/c30-24-13-38(27(40)15-39)14-26(24)42-25-6-1-19(11-20(25)12-31)28-32-18-33-29(35-28)34-21-2-4-22(5-3-21)36-7-9-37(10-8-36)23-16-41-17-23/h1-6,11,18,23-24,26,39H,7-10,13-17H2,(H,32,33,34,35)/t24-,26+/m0/s1
InChIKeyFDGZSQQHMCJQRW-AZGAKELHSA-N
MW574.62 g/mol
LogP1.59
Rot. Bonds8

About 2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979182) has the molecular formula C29H31FN8O4 and a molecular weight of 574.62 g/mol. Its IUPAC name is 2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979182
Molecular FormulaC29H31FN8O4
Molecular Weight574.62 g/mol
Exact Mass574.25
IUPAC Name2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CN(C(=O)CO)C[C@@H]1F
InChIInChI=1S/C29H31FN8O4/c30-24-13-38(27(40)15-39)14-26(24)42-25-6-1-19(11-20(25)12-31)28-32-18-33-29(35-28)34-21-2-4-22(5-3-21)36-7-9-37(10-8-36)23-16-41-17-23/h1-6,11,18,23-24,26,39H,7-10,13-17H2,(H,32,33,34,35)/t24-,26+/m0/s1
InChIKeyFDGZSQQHMCJQRW-AZGAKELHSA-N
XLogP1.59
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979182) is 2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CN(C(=O)CO)C[C@@H]1F.
What is the InChIKey of 2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is FDGZSQQHMCJQRW-AZGAKELHSA-N. The full InChI is InChI=1S/C29H31FN8O4/c30-24-13-38(27(40)15-39)14-26(24)42-25-6-1-19(11-20(25)12-31)28-32-18-33-29(35-28)34-21-2-4-22(5-3-21)36-7-9-37(10-8-36)23-16-41-17-23/h1-6,11,18,23-24,26,39H,7-10,13-17H2,(H,32,33,34,35)/t24-,26+/m0/s1.
What are the key properties of 2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 574.62 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).