2-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C32H33FN10O3 — CID 118978897

IUPAC2-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-4-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]1CCN(C(=O)c2ccn[nH]2)C[C@H]1F
InChIInChI=1S/C32H33FN10O3/c33-26-17-43(31(44)27-7-9-37-40-27)10-8-29(26)46-28-6-1-21(15-22(28)16-34)30-35-20-36-32(39-30)38-23-2-4-24(5-3-23)41-11-13-42(14-12-41)25-18-45-19-25/h1-7,9,15,20,25-26,29H,8,10-14,17-19H2,(H,37,40)(H,35,36,38,39)/t26-,29+/m1/s1
InChIKeyCMNRCCDBOFDPEO-UHSQPCAPSA-N
MW624.68 g/mol
LogP3.03
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118978897) has the molecular formula C32H33FN10O3 and a molecular weight of 624.68 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-4-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)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118978897
Molecular FormulaC32H33FN10O3
Molecular Weight624.68 g/mol
Exact Mass624.27
IUPAC Name2-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-4-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]1CCN(C(=O)c2ccn[nH]2)C[C@H]1F
InChIInChI=1S/C32H33FN10O3/c33-26-17-43(31(44)27-7-9-37-40-27)10-8-29(26)46-28-6-1-21(15-22(28)16-34)30-35-20-36-32(39-30)38-23-2-4-24(5-3-23)41-11-13-42(14-12-41)25-18-45-19-25/h1-7,9,15,20,25-26,29H,8,10-14,17-19H2,(H,37,40)(H,35,36,38,39)/t26-,29+/m1/s1
InChIKeyCMNRCCDBOFDPEO-UHSQPCAPSA-N
XLogP3.03
TPSA148.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.68
LogP ≤ 53.03
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)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-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-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118978897) is 2-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-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-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-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-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-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)c2ccn[nH]2)C[C@H]1F.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is CMNRCCDBOFDPEO-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H33FN10O3/c33-26-17-43(31(44)27-7-9-37-40-27)10-8-29(26)46-28-6-1-21(15-22(28)16-34)30-35-20-36-32(39-30)38-23-2-4-24(5-3-23)41-11-13-42(14-12-41)25-18-45-19-25/h1-7,9,15,20,25-26,29H,8,10-14,17-19H2,(H,37,40)(H,35,36,38,39)/t26-,29+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-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 624.68 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-(1H-pyrazole-5-carbonyl)piperidin-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 118978897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).