4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

C25H29FN4O2 — CID 158107420

IUPAC4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
SMILESCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4cncc(F)c4)C3)cc2)n[nH]1
InChIInChI=1S/C25H29FN4O2/c1-16-9-23(29-28-16)15-30(2)25(32)19-6-3-17(4-7-19)10-18-5-8-20(11-18)24(31)21-12-22(26)14-27-13-21/h3-4,6-7,9,12-14,18,20,24,31H,5,8,10-11,15H2,1-2H3,(H,28,29)/t18-,20-,24-/m0/s1
InChIKeyFPZYBPLEDUFSJL-WXVUKLJWSA-N
MW436.53 g/mol
LogP4.22
Rot. Bonds7

About 4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide (PubChem CID 158107420) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
PubChem CID158107420
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
SMILESCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4cncc(F)c4)C3)cc2)n[nH]1
InChIInChI=1S/C25H29FN4O2/c1-16-9-23(29-28-16)15-30(2)25(32)19-6-3-17(4-7-19)10-18-5-8-20(11-18)24(31)21-12-22(26)14-27-13-21/h3-4,6-7,9,12-14,18,20,24,31H,5,8,10-11,15H2,1-2H3,(H,28,29)/t18-,20-,24-/m0/s1
InChIKeyFPZYBPLEDUFSJL-WXVUKLJWSA-N
XLogP4.22
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 158559805
CID 158559805
4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 146810050
4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 160853639
4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide
CID 159902440
N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
CID 154513358
4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide
CID 163777433
4-[2-[[2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
CID 123270984
N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-[(3S)-1-methylsulfonylpiperidin-3-yl]pyridine-3-carboxamide
CID 92621933
N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
CID 58166088
(S)-[(1S)-3-[(4-iodophenyl)methyl]cyclopentyl]-pyridin-3-ylmethanol
CID 158186388
(R)-[(2R,5S)-5-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-(5-fluoro-3-pyridinyl)methanol
CID 171782604
4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
CID 123824767

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide?
The IUPAC name of 4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide (CID 158107420) is 4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide is Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4cncc(F)c4)C3)cc2)n[nH]1.
What is the InChIKey of 4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide?
The InChIKey is FPZYBPLEDUFSJL-WXVUKLJWSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-16-9-23(29-28-16)15-30(2)25(32)19-6-3-17(4-7-19)10-18-5-8-20(11-18)24(31)21-12-22(26)14-27-13-21/h3-4,6-7,9,12-14,18,20,24,31H,5,8,10-11,15H2,1-2H3,(H,28,29)/t18-,20-,24-/m0/s1.
What are the key properties of 4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide?
4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide has a molecular weight of 436.53 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide is sourced from PubChem (CID 158107420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).