5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one

C36H45F2N5O2 — CID 176681699

IUPAC5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one
SMILESCC(C)N[C@@H]1CCN(C(=O)N2CCN(Cc3c[nH]c(-c4ccccc4)cc3=O)C3(CCCCC3)C2)[C@H](c2cc(F)ccc2F)C1
InChIInChI=1S/C36H45F2N5O2/c1-25(2)40-29-13-16-43(33(20-29)30-19-28(37)11-12-31(30)38)35(45)41-17-18-42(36(24-41)14-7-4-8-15-36)23-27-22-39-32(21-34(27)44)26-9-5-3-6-10-26/h3,5-6,9-12,19,21-22,25,29,33,40H,4,7-8,13-18,20,23-24H2,1-2H3,(H,39,44)/t29-,33+/m1/s1
InChIKeyNMPBWORUZBKOJM-CPBHLAHYSA-N
MW617.79 g/mol
LogP6.46
Rot. Bonds6

About 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one

5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one (PubChem CID 176681699) has the molecular formula C36H45F2N5O2 and a molecular weight of 617.79 g/mol. Its IUPAC name is 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one
PubChem CID176681699
Molecular FormulaC36H45F2N5O2
Molecular Weight617.79 g/mol
Exact Mass617.35
IUPAC Name5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one
SMILESCC(C)N[C@@H]1CCN(C(=O)N2CCN(Cc3c[nH]c(-c4ccccc4)cc3=O)C3(CCCCC3)C2)[C@H](c2cc(F)ccc2F)C1
InChIInChI=1S/C36H45F2N5O2/c1-25(2)40-29-13-16-43(33(20-29)30-19-28(37)11-12-31(30)38)35(45)41-17-18-42(36(24-41)14-7-4-8-15-36)23-27-22-39-32(21-34(27)44)26-9-5-3-6-10-26/h3,5-6,9-12,19,21-22,25,29,33,40H,4,7-8,13-18,20,23-24H2,1-2H3,(H,39,44)/t29-,33+/m1/s1
InChIKeyNMPBWORUZBKOJM-CPBHLAHYSA-N
XLogP6.46
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one
CID 176681954
5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one
CID 176681665
3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one
CID 176681553
5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-2,2-dimethylpiperazin-1-yl]methyl]-2-phenyl-1H-pyridin-4-one
CID 176681786
5-[[9-[(2S,4R)-4-(cyclopropylamino)-2-phenylpiperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-phenyl-1H-pyridin-4-one
CID 176681808
3-[[9-[(2S,4R)-4-amino-2-(2,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one
CID 176681981
5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-1-methyl-2-thiophen-3-ylpyridin-4-one
CID 176681675
3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 176681693
2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde
CID 176681789
3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 176681971
3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one
CID 176681642
6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 176681602

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one?
The IUPAC name of 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one (CID 176681699) is 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one.
What is the SMILES notation for 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one?
The canonical SMILES for 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one is CC(C)N[C@@H]1CCN(C(=O)N2CCN(Cc3c[nH]c(-c4ccccc4)cc3=O)C3(CCCCC3)C2)[C@H](c2cc(F)ccc2F)C1.
What is the InChIKey of 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one?
The InChIKey is NMPBWORUZBKOJM-CPBHLAHYSA-N. The full InChI is InChI=1S/C36H45F2N5O2/c1-25(2)40-29-13-16-43(33(20-29)30-19-28(37)11-12-31(30)38)35(45)41-17-18-42(36(24-41)14-7-4-8-15-36)23-27-22-39-32(21-34(27)44)26-9-5-3-6-10-26/h3,5-6,9-12,19,21-22,25,29,33,40H,4,7-8,13-18,20,23-24H2,1-2H3,(H,39,44)/t29-,33+/m1/s1.
What are the key properties of 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one?
5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one has a molecular weight of 617.79 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one is sourced from PubChem (CID 176681699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).