5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one

C31H35F2N5O4 — CID 156633931

IUPAC5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one
SMILESNc1c(Oc2ccc3c(c2)CNC3)ncn(CC2(O)CCN(C(=O)[C@@H]3CCC(F)(F)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C31H35F2N5O4/c32-31(33)9-8-24(25(15-31)20-4-2-1-3-5-20)28(39)37-12-10-30(41,11-13-37)18-38-19-36-27(26(34)29(38)40)42-23-7-6-21-16-35-17-22(21)14-23/h1-7,14,19,24-25,35,41H,8-13,15-18,34H2/t24-,25+/m1/s1
InChIKeyUHKHZCONNIUUCH-RPBOFIJWSA-N
MW579.65 g/mol
LogP3.79
Rot. Bonds6

About 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one

5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one (PubChem CID 156633931) has the molecular formula C31H35F2N5O4 and a molecular weight of 579.65 g/mol. Its IUPAC name is 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one
PubChem CID156633931
Molecular FormulaC31H35F2N5O4
Molecular Weight579.65 g/mol
Exact Mass579.27
IUPAC Name5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one
SMILESNc1c(Oc2ccc3c(c2)CNC3)ncn(CC2(O)CCN(C(=O)[C@@H]3CCC(F)(F)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C31H35F2N5O4/c32-31(33)9-8-24(25(15-31)20-4-2-1-3-5-20)28(39)37-12-10-30(41,11-13-37)18-38-19-36-27(26(34)29(38)40)42-23-7-6-21-16-35-17-22(21)14-23/h1-7,14,19,24-25,35,41H,8-13,15-18,34H2/t24-,25+/m1/s1
InChIKeyUHKHZCONNIUUCH-RPBOFIJWSA-N
XLogP3.79
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one?
The IUPAC name of 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one (CID 156633931) is 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one?
The canonical SMILES for 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one is Nc1c(Oc2ccc3c(c2)CNC3)ncn(CC2(O)CCN(C(=O)[C@@H]3CCC(F)(F)C[C@H]3c3ccccc3)CC2)c1=O.
What is the InChIKey of 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one?
The InChIKey is UHKHZCONNIUUCH-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H35F2N5O4/c32-31(33)9-8-24(25(15-31)20-4-2-1-3-5-20)28(39)37-12-10-30(41,11-13-37)18-38-19-36-27(26(34)29(38)40)42-23-7-6-21-16-35-17-22(21)14-23/h1-7,14,19,24-25,35,41H,8-13,15-18,34H2/t24-,25+/m1/s1.
What are the key properties of 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one?
5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one has a molecular weight of 579.65 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one is sourced from PubChem (CID 156633931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).