2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

About 2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 142753185) has the molecular formula C31H41FN6O3 and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

Molecular Properties

Compound Name	2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
PubChem CID	142753185
Molecular Formula	C31H41FN6O3
Molecular Weight	564.71 g/mol
Exact Mass	564.32
IUPAC Name	2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
SMILES	CC(C)Cn1cc(-c2cnc(N3CCC(CCCOc4ccc(C(=O)N[C@H]5CCC[C@@H]5O)c(F)c4)CC3)nc2)cn1
InChI	InChI=1S/C31H41FN6O3/c1-21(2)19-38-20-24(18-35-38)23-16-33-31(34-17-23)37-12-10-22(11-13-37)5-4-14-41-25-8-9-26(27(32)15-25)30(40)36-28-6-3-7-29(28)39/h8-9,15-18,20-22,28-29,39H,3-7,10-14,19H2,1-2H3,(H,36,40)/t28-,29-/m0/s1
InChIKey	GNSFPIFFFCKEJF-VMPREFPWSA-N
XLogP	4.85
TPSA	105.40 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The IUPAC name of 2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (CID 142753185) is 2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

What is the SMILES notation for 2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The canonical SMILES for 2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is CC(C)Cn1cc(-c2cnc(N3CCC(CCCOc4ccc(C(=O)N[C@H]5CCC[C@@H]5O)c(F)c4)CC3)nc2)cn1.

What is the InChIKey of 2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The InChIKey is GNSFPIFFFCKEJF-VMPREFPWSA-N. The full InChI is InChI=1S/C31H41FN6O3/c1-21(2)19-38-20-24(18-35-38)23-16-33-31(34-17-23)37-12-10-22(11-13-37)5-4-14-41-25-8-9-26(27(32)15-25)30(40)36-28-6-3-7-29(28)39/h8-9,15-18,20-22,28-29,39H,3-7,10-14,19H2,1-2H3,(H,36,40)/t28-,29-/m0/s1.

What are the key properties of 2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide has a molecular weight of 564.71 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 142753185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).