1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one

C27H33F2N5O3 — CID 149212262

IUPAC1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
SMILESO=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C27H33F2N5O3/c28-27(29)8-11-32(12-9-27)25(36)21-5-6-23(30-15-21)17-33-13-14-34(26(33)37)19-24(35)18-31-10-7-20-3-1-2-4-22(20)16-31/h1-6,15,24,35H,7-14,16-19H2/t24-/m1/s1
InChIKeyXGUVQQDNSWJOSM-XMMPIXPASA-N
MW513.59 g/mol
LogP2.61
Rot. Bonds7

About 1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one

1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (PubChem CID 149212262) has the molecular formula C27H33F2N5O3 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
PubChem CID149212262
Molecular FormulaC27H33F2N5O3
Molecular Weight513.59 g/mol
Exact Mass513.26
IUPAC Name1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
SMILESO=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C27H33F2N5O3/c28-27(29)8-11-32(12-9-27)25(36)21-5-6-23(30-15-21)17-33-13-14-34(26(33)37)19-24(35)18-31-10-7-20-3-1-2-4-22(20)16-31/h1-6,15,24,35H,7-14,16-19H2/t24-/m1/s1
InChIKeyXGUVQQDNSWJOSM-XMMPIXPASA-N
XLogP2.61
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one with MolForge

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 117685721
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide
CID 117685862
[4-(6-Fluoro-3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl][6-(3-methoxypyrrolidin-1-yl)pyridin-3-yl]methanone
CID 122615024
1-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-3-[3-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
CID 139519909
US11365205, Example 62
CID 139526855
US11365205, Example 40
CID 139526962
US11365205, Example 56
CID 139527077
US11365205, Example 65
CID 139527159
US11365205, Example 77
CID 139527166
5-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide
CID 117685804
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(pyrrolidin-3-ylamino)pyridine-3-carboxamide
CID 117685845
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(pyrrolidin-3-ylamino)pyridine-3-carboxamide
CID 117685850

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The IUPAC name of 1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (CID 149212262) is 1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.
What is the SMILES notation for 1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The canonical SMILES for 1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is O=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CCC(F)(F)CC1.
What is the InChIKey of 1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The InChIKey is XGUVQQDNSWJOSM-XMMPIXPASA-N. The full InChI is InChI=1S/C27H33F2N5O3/c28-27(29)8-11-32(12-9-27)25(36)21-5-6-23(30-15-21)17-33-13-14-34(26(33)37)19-24(35)18-31-10-7-20-3-1-2-4-22(20)16-31/h1-6,15,24,35H,7-14,16-19H2/t24-/m1/s1.
What are the key properties of 1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one has a molecular weight of 513.59 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is sourced from PubChem (CID 149212262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).