N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide

C42H42F2N14O4 — CID 91196561

IUPACN-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccccn4)CC3)n2)c1F)Nc1cc(Nc2ncnc(N3CCC(Oc4ccccn4)CC3)n2)ccc1F
InChIInChI=1S/C42H42F2N14O4/c43-30-11-10-27(51-39-47-25-49-41(55-39)57-20-14-28(15-21-57)61-36-8-1-3-18-45-36)24-33(30)53-35(60)13-12-34(59)52-31-6-5-7-32(38(31)44)54-40-48-26-50-42(56-40)58-22-16-29(17-23-58)62-37-9-2-4-19-46-37/h1-11,18-19,24-26,28-29H,12-17,20-23H2,(H,52,59)(H,53,60)(H,47,49,51,55)(H,48,50,54,56)
InChIKeyRFRNLIADNOOOAP-UHFFFAOYSA-N
MW844.89 g/mol
LogP6.07
Rot. Bonds15

About N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide

N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide (PubChem CID 91196561) has the molecular formula C42H42F2N14O4 and a molecular weight of 844.89 g/mol. Its IUPAC name is N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
PubChem CID91196561
Molecular FormulaC42H42F2N14O4
Molecular Weight844.89 g/mol
Exact Mass844.35
IUPAC NameN-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccccn4)CC3)n2)c1F)Nc1cc(Nc2ncnc(N3CCC(Oc4ccccn4)CC3)n2)ccc1F
InChIInChI=1S/C42H42F2N14O4/c43-30-11-10-27(51-39-47-25-49-41(55-39)57-20-14-28(15-21-57)61-36-8-1-3-18-45-36)24-33(30)53-35(60)13-12-34(59)52-31-6-5-7-32(38(31)44)54-40-48-26-50-42(56-40)58-22-16-29(17-23-58)62-37-9-2-4-19-46-37/h1-11,18-19,24-26,28-29H,12-17,20-23H2,(H,52,59)(H,53,60)(H,47,49,51,55)(H,48,50,54,56)
InChIKeyRFRNLIADNOOOAP-UHFFFAOYSA-N
XLogP6.07
TPSA210.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.89
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?
The IUPAC name of N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide (CID 91196561) is N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide.
What is the SMILES notation for N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?
The canonical SMILES for N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide is O=C(CCC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccccn4)CC3)n2)c1F)Nc1cc(Nc2ncnc(N3CCC(Oc4ccccn4)CC3)n2)ccc1F.
What is the InChIKey of N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?
The InChIKey is RFRNLIADNOOOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N14O4/c43-30-11-10-27(51-39-47-25-49-41(55-39)57-20-14-28(15-21-57)61-36-8-1-3-18-45-36)24-33(30)53-35(60)13-12-34(59)52-31-6-5-7-32(38(31)44)54-40-48-26-50-42(56-40)58-22-16-29(17-23-58)62-37-9-2-4-19-46-37/h1-11,18-19,24-26,28-29H,12-17,20-23H2,(H,52,59)(H,53,60)(H,47,49,51,55)(H,48,50,54,56).
What are the key properties of N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?
N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide has a molecular weight of 844.89 g/mol, XLogP of 6.07, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide is sourced from PubChem (CID 91196561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).