2-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 118154918

IUPAC2-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(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccncn5)c4F)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C39H39FN8O2/c40-37-33(35-11-17-42-26-44-35)7-2-8-34(37)39(50)46-31-12-18-47(19-13-31)25-27-9-10-36(43-23-27)48-20-14-32(15-21-48)45-38(49)29-5-1-4-28(22-29)30-6-3-16-41-24-30/h1-11,16-17,22-24,26,31-32H,12-15,18-21,25H2,(H,45,49)(H,46,50)
InChIKeyLASYAQILFWVWSV-UHFFFAOYSA-N
MW670.79 g/mol
LogP5.53
Rot. Bonds9

About 2-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide

2-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 118154918) has the molecular formula C39H39FN8O2 and a molecular weight of 670.79 g/mol. Its IUPAC name is 2-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 Name2-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide
PubChem CID118154918
Molecular FormulaC39H39FN8O2
Molecular Weight670.79 g/mol
Exact Mass670.32
IUPAC Name2-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(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccncn5)c4F)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C39H39FN8O2/c40-37-33(35-11-17-42-26-44-35)7-2-8-34(37)39(50)46-31-12-18-47(19-13-31)25-27-9-10-36(43-23-27)48-20-14-32(15-21-48)45-38(49)29-5-1-4-28(22-29)30-6-3-16-41-24-30/h1-11,16-17,22-24,26,31-32H,12-15,18-21,25H2,(H,45,49)(H,46,50)
InChIKeyLASYAQILFWVWSV-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

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Frequently Asked Questions

What is the IUPAC name of 2-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 2-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide (CID 118154918) is 2-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 2-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 2-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(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccncn5)c4F)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1.
What is the InChIKey of 2-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 LASYAQILFWVWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN8O2/c40-37-33(35-11-17-42-26-44-35)7-2-8-34(37)39(50)46-31-12-18-47(19-13-31)25-27-9-10-36(43-23-27)48-20-14-32(15-21-48)45-38(49)29-5-1-4-28(22-29)30-6-3-16-41-24-30/h1-11,16-17,22-24,26,31-32H,12-15,18-21,25H2,(H,45,49)(H,46,50).
What are the key properties of 2-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide?
2-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 2-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 118154918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).