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

C26H31F2N5O3 — CID 139527077

IUPAC1-[[5-(3,3-difluoropyrrolidine-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)C1
InChIInChI=1S/C26H31F2N5O3/c27-26(28)8-10-33(18-26)24(35)20-5-6-22(29-13-20)15-31-11-12-32(25(31)36)17-23(34)16-30-9-7-19-3-1-2-4-21(19)14-30/h1-6,13,23,34H,7-12,14-18H2/t23-/m1/s1
InChIKeyWPWTYQBLLPEVPT-HSZRJFAPSA-N
MW499.56 g/mol
LogP2.22
Rot. Bonds7

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

1-[[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (PubChem CID 139527077) has the molecular formula C26H31F2N5O3 and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-[[5-(3,3-difluoropyrrolidine-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-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
PubChem CID139527077
Molecular FormulaC26H31F2N5O3
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Name1-[[5-(3,3-difluoropyrrolidine-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)C1
InChIInChI=1S/C26H31F2N5O3/c27-26(28)8-10-33(18-26)24(35)20-5-6-22(29-13-20)15-31-11-12-32(25(31)36)17-23(34)16-30-9-7-19-3-1-2-4-21(19)14-30/h1-6,13,23,34H,7-12,14-18H2/t23-/m1/s1
InChIKeyWPWTYQBLLPEVPT-HSZRJFAPSA-N
XLogP2.22
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(3,3-difluoropyrrolidine-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
US11365205, Example 62
CID 139526855
US11365205, Example 40
CID 139526962
US11365205, Example 65
CID 139527159
US11365205, Example 77
CID 139527166
US11365205, Example 58
CID 149212262
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
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]imidazolidin-2-one
CID 139513075
US11365205, Example 26
CID 139513116
US11365205, Example 48
CID 139513320
1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]pyridin-2-one
CID 139513344

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,3-difluoropyrrolidine-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-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (CID 139527077) is 1-[[5-(3,3-difluoropyrrolidine-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-(3,3-difluoropyrrolidine-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-(3,3-difluoropyrrolidine-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)C1.
What is the InChIKey of 1-[[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The InChIKey is WPWTYQBLLPEVPT-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31F2N5O3/c27-26(28)8-10-33(18-26)24(35)20-5-6-22(29-13-20)15-31-11-12-32(25(31)36)17-23(34)16-30-9-7-19-3-1-2-4-21(19)14-30/h1-6,13,23,34H,7-12,14-18H2/t23-/m1/s1.
What are the key properties of 1-[[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
1-[[5-(3,3-difluoropyrrolidine-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 499.56 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3,3-difluoropyrrolidine-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 139527077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).