2-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

About 2-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980087) has the molecular formula C33H34FN9O3 and a molecular weight of 623.69 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name	2-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID	118980087
Molecular Formula	C33H34FN9O3
Molecular Weight	623.69 g/mol
Exact Mass	623.28
IUPAC Name	2-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILES	N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C2(C#N)CC2)C[C@@H]1F
InChI	InChI=1S/C33H34FN9O3/c34-27-17-43(31(44)33(20-36)8-9-33)10-7-29(27)46-28-6-1-22(15-23(28)16-35)30-37-21-38-32(40-30)39-24-2-4-25(5-3-24)41-11-13-42(14-12-41)26-18-45-19-26/h1-6,15,21,26-27,29H,7-14,17-19H2,(H,37,38,39,40)/t27-,29-/m0/s1
InChIKey	KGUSNMYSGVTIPQ-YTMVLYRLSA-N
XLogP	3.30
TPSA	143.53 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.69
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-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-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980087) is 2-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-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-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-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-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-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]1CCN(C(=O)C2(C#N)CC2)C[C@@H]1F.

What is the InChIKey of 2-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is KGUSNMYSGVTIPQ-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H34FN9O3/c34-27-17-43(31(44)33(20-36)8-9-33)10-7-29(27)46-28-6-1-22(15-23(28)16-35)30-37-21-38-32(40-30)39-24-2-4-25(5-3-24)41-11-13-42(14-12-41)26-18-45-19-26/h1-6,15,21,26-27,29H,7-14,17-19H2,(H,37,38,39,40)/t27-,29-/m0/s1.

What are the key properties of 2-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-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 623.69 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-3-fluoropiperidin-4-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 118980087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).