4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide

C39H39FN8O2 — CID 118154915

IUPAC4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(F)c(-c2ccncn2)c1
InChIInChI=1S/C39H39FN8O2/c40-35-8-7-30(22-34(35)36-10-16-42-26-44-36)39(50)45-32-11-17-47(18-12-32)25-27-6-9-37(43-23-27)48-19-13-33(14-20-48)46-38(49)29-4-1-3-28(21-29)31-5-2-15-41-24-31/h1-10,15-16,21-24,26,32-33H,11-14,17-20,25H2,(H,45,50)(H,46,49)
InChIKeyMLOGLRNGWFUGGX-UHFFFAOYSA-N
MW670.79 g/mol
LogP5.53
Rot. Bonds9

About 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide

4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide (PubChem CID 118154915) has the molecular formula C39H39FN8O2 and a molecular weight of 670.79 g/mol. Its IUPAC name is 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide
PubChem CID118154915
Molecular FormulaC39H39FN8O2
Molecular Weight670.79 g/mol
Exact Mass670.32
IUPAC Name4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(F)c(-c2ccncn2)c1
InChIInChI=1S/C39H39FN8O2/c40-35-8-7-30(22-34(35)36-10-16-42-26-44-36)39(50)45-32-11-17-47(18-12-32)25-27-6-9-37(43-23-27)48-19-13-33(14-20-48)46-38(49)29-4-1-3-28(21-29)31-5-2-15-41-24-31/h1-10,15-16,21-24,26,32-33H,11-14,17-20,25H2,(H,45,50)(H,46,49)
InChIKeyMLOGLRNGWFUGGX-UHFFFAOYSA-N
XLogP5.53
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide?
The IUPAC name of 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide (CID 118154915) is 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide.
What is the SMILES notation for 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide?
The canonical SMILES for 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide is O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(F)c(-c2ccncn2)c1.
What is the InChIKey of 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide?
The InChIKey is MLOGLRNGWFUGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN8O2/c40-35-8-7-30(22-34(35)36-10-16-42-26-44-36)39(50)45-32-11-17-47(18-12-32)25-27-6-9-37(43-23-27)48-19-13-33(14-20-48)46-38(49)29-4-1-3-28(21-29)31-5-2-15-41-24-31/h1-10,15-16,21-24,26,32-33H,11-14,17-20,25H2,(H,45,50)(H,46,49).
What are the key properties of 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide?
4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide has a molecular weight of 670.79 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide is sourced from PubChem (CID 118154915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).